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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:03 UTC

HMDB ID

HMDB0015628

Secondary Accession Numbers

HMDB15628

Metabolite Identification

Common Name

Udenafil

Description

Udenafil belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on Udenafil.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231218162D          

 36 39  0  0  1  0            999 V2000
    5.8137   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  2  0  0  0  0
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  9 32  1  0  0  0  0
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 11 30  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0259497
     RDKit          3D
(S)-Udenafil
 72 75  0  0  0  0  0  0  0  0999 V2000
   -2.3320   -6.7042   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -5.3602   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1032   -1.3135   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.0407   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    1.1842   -1.8647 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8002    0.8714   -3.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    2.5483   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.1480   -0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.1385   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6696    0.8010    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    2.2120    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    2.9753    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214    1.9328    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.7387    1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -0.4623    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    0.2239   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7612   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.4890   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.4850   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.3400    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -2.3151    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0509    1.6289    1.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    0.3459    1.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671   -0.5031    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -6.5928   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0473   -0.0180    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END


  Mrv0541 02231218162D          

 36 39  0  0  1  0            999 V2000
    5.8137   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015628

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)

> <INCHI_KEY>
IYFNEFQTYQPVOC-UHFFFAOYSA-N

> <FORMULA>
C25H36N6O4S

> <MOLECULAR_WEIGHT>
516.656

> <EXACT_MASS>
516.25187436

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34124295742618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
1.6629407692809368

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.534232164162704

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.211661117101456

> <JCHEM_PKA_STRONGEST_BASIC>
8.475337403358353

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
153.1134

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udenafil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259497
     RDKit          3D
(S)-Udenafil
 72 75  0  0  0  0  0  0  0  0999 V2000
   -2.3320   -6.7042   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -5.3602   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -4.3791   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.0783   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -2.0389   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.2964   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -1.3135   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.0407   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    1.1842   -1.8647 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8002    0.8714   -3.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    2.5483   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.1480   -0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.1385   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -0.2281    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.8010    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    2.2120    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    2.9753    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214    1.9328    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.7387    1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -0.4623    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    0.2239   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7612   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.4890   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.4850   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.3400    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -2.3151    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.1077    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.9330    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.7182    0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459    2.0315    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    3.3775    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    3.9765   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    5.3602    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.6289    1.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    0.3459    1.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671   -0.5031    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -6.5928   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -7.3007   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -7.2738   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -5.4154   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -5.0186   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -4.6993   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -4.2685   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -3.3127   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -1.5432   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.3285    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.8886   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.4302   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -1.2366    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.1333    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    0.5908   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.4996   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    2.4276    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.4773    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    3.6566    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0877    2.2098    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.7358    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -1.2790    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.2104    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.8104    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.2492   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    1.5372    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    3.3675    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    4.0260    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    4.0180   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    3.3674   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979    6.1208   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    5.5389    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    5.5145   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696   -0.7348    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0541   -1.4655    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473   -0.0180    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  2  0
 34 35  1  0
 35 36  1  0
 22  5  1  0
 29 23  1  0
 19 15  1  0
 35 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      10.852  -1.540   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      10.082  -0.206   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.622  -2.874   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.187   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.521  -5.390   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.111  -2.166   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.519  -2.310   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      17.521  -0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      20.312  -3.549   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      21.211  -2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      16.187  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.517  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.357  -0.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   0.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -1.022   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.851  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.185  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.790  -3.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.186  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.520  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.853  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.186   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.854  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.187  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.853   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.312  -1.071   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.854  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.520   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.790   0.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.521  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.297   0.711   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.790  -5.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.187   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.776   2.174   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.521   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.521   5.390   0.000  0.00  0.00           C+0
CONECT    1    2    3    7   19                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   25   33                                                       
CONECT    5   30                                                            
CONECT    6   12   15   18                                                  
CONECT    7    1   17                                                       
CONECT    8   23   24                                                       
CONECT    9   10   27   32                                                  
CONECT   10    9   26                                                       
CONECT   11   24   30                                                       
CONECT   12    6   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   14                                                       
CONECT   16   12   17                                                       
CONECT   17    7   16                                                       
CONECT   18    6                                                            
CONECT   19    1   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   24   25                                                  
CONECT   22   19   28                                                       
CONECT   23    8   26   27                                                  
CONECT   24    8   11   21                                                  
CONECT   25    4   21   28                                                  
CONECT   26   10   23   29                                                  
CONECT   27    9   23   30                                                  
CONECT   28   22   25                                                       
CONECT   29   26   31                                                       
CONECT   30    5   11   27                                                  
CONECT   31   29   34                                                       
CONECT   32    9                                                            
CONECT   33    4   35                                                       
CONECT   34   31                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0259497
HETATM    1  C1  UNL     1      -2.332  -6.704  -1.951  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.791  -5.360  -1.418  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.675  -4.379  -1.652  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.008  -3.078  -1.184  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.077  -2.039  -1.325  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.150  -2.296  -1.917  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.103  -1.313  -2.082  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.823  -0.041  -1.644  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.050   1.184  -1.865  1.00  0.00           S  
HETATM   10  O2  UNL     1       2.800   0.871  -3.114  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.459   2.548  -1.997  1.00  0.00           O  
HETATM   12  N1  UNL     1       3.054   1.148  -0.456  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.702  -0.139  -0.312  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.594  -0.228   0.900  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.670   0.801   0.787  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.197   2.212   0.711  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.390   2.975   1.281  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.421   1.933   1.602  1.00  0.00           C  
HETATM   19  N2  UNL     1       6.635   0.739   1.866  1.00  0.00           N  
HETATM   20  C14 UNL     1       7.425  -0.462   1.730  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.413   0.224  -1.046  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.359  -0.761  -0.885  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.641  -0.489  -0.264  1.00  0.00           C  
HETATM   24  N3  UNL     1      -3.540  -1.485  -0.115  1.00  0.00           N  
HETATM   25  C18 UNL     1      -4.733  -1.340   0.438  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.550  -2.315   0.555  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.104  -0.108   0.898  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.217   0.933   0.766  1.00  0.00           C  
HETATM   29  N4  UNL     1      -3.008   0.718   0.189  1.00  0.00           N  
HETATM   30  C21 UNL     1      -4.846   2.032   1.305  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.272   3.378   1.380  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.361   3.977  -0.026  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.779   5.360   0.015  1.00  0.00           C  
HETATM   34  N5  UNL     1      -6.051   1.629   1.731  1.00  0.00           N  
HETATM   35  N6  UNL     1      -6.226   0.346   1.495  1.00  0.00           N  
HETATM   36  C25 UNL     1      -7.367  -0.503   1.785  1.00  0.00           C  
HETATM   37  H1  UNL     1      -1.475  -6.593  -2.617  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.985  -7.301  -1.070  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.173  -7.274  -2.397  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.973  -5.415  -0.332  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.700  -5.019  -1.954  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.720  -4.699  -1.214  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.518  -4.269  -2.757  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.368  -3.313  -2.265  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.060  -1.543  -2.551  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.408   1.329   0.349  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.862  -0.889  -0.234  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.284  -0.430  -1.184  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.072  -1.237   0.906  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.005  -0.133   1.841  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.252   0.591  -0.142  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.001   2.500  -0.327  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.282   2.428   1.311  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.059   3.477   2.219  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.752   3.657   0.510  1.00  0.00           H  
HETATM   56  H20 UNL     1       8.088   2.210   2.419  1.00  0.00           H  
HETATM   57  H21 UNL     1       7.987   1.736   0.658  1.00  0.00           H  
HETATM   58  H22 UNL     1       7.117  -1.279   2.397  1.00  0.00           H  
HETATM   59  H23 UNL     1       8.516  -0.210   1.856  1.00  0.00           H  
HETATM   60  H24 UNL     1       7.339  -0.810   0.681  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.579   1.249  -0.717  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.381   1.537   0.115  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.199   3.368   1.634  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.831   4.026   2.086  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.399   4.018  -0.369  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.776   3.367  -0.740  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.598   6.121  -0.081  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.255   5.539   0.961  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.041   5.514  -0.811  1.00  0.00           H  
HETATM   70  H34 UNL     1      -7.870  -0.735   0.844  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.054  -1.465   2.272  1.00  0.00           H  
HETATM   72  H36 UNL     1      -8.047  -0.018   2.522  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5
CONECT    5    6    6   22
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   21
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   19   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   58   59   60
CONECT   21   22   22   61
CONECT   22   23
CONECT   23   24   24   29
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   35
CONECT   28   29   30
CONECT   29   62
CONECT   30   31   34   34
CONECT   31   32   63   64
CONECT   32   33   65   66
CONECT   33   67   68   69
CONECT   34   35
CONECT   35   36
CONECT   36   70   71   72
END

HMDB0259497
     RDKit          3D
(S)-Udenafil
 72 75  0  0  0  0  0  0  0  0999 V2000
   -2.3320   -6.7042   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -5.3602   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -4.3791   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.0783   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -2.0389   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.2964   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -1.3135   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.0407   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    1.1842   -1.8647 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8002    0.8714   -3.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    2.5483   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.1480   -0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.1385   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -0.2281    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.8010    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    2.2120    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    2.9753    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214    1.9328    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.7387    1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -0.4623    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    0.2239   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.7612   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.4890   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.4850   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.3400    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -2.3151    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.1077    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.9330    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.7182    0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459    2.0315    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    3.3775    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    3.9765   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    5.3602    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.6289    1.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    0.3459    1.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671   -0.5031    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -6.5928   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -7.3007   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -7.2738   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -5.4154   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -5.0186   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -4.6993   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -4.2685   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -3.3127   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -1.5432   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.3285    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.8886   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.4302   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -1.2366    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.1333    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    0.5908   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.4996   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    2.4276    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.4773    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    3.6566    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0877    2.2098    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.7358    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -1.2790    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.2104    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.8104    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.2492   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    1.5372    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    3.3675    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    4.0260    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    4.0180   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    3.3674   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979    6.1208   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    5.5389    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    5.5145   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696   -0.7348    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0541   -1.4655    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473   -0.0180    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  2  0
 34 35  1  0
 35 36  1  0
 22  5  1  0
 29 23  1  0
 19 15  1  0
 35 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DA-8159udenafil	ChEMBL, HMDB
Zidena	MeSH, HMDB
3-(1-Methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo(4,3-D)pyrimidin-5-yl)-N-(2-(1-methyl-2-pyrrolidinyl)ethyl)-4-propoxybenzenesulfonamide	MeSH, HMDB

Chemical Formula

C₂₅H₃₆N₆O₄S

Average Molecular Weight

516.656

Monoisotopic Molecular Weight

516.25187436

IUPAC Name

3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide

Traditional Name

udenafil

CAS Registry Number

268203-93-6

SMILES

CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C

InChI Identifier

InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)

InChI Key

IYFNEFQTYQPVOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Pyrazolopyrimidine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrimidone
Organosulfonic acid amide
N-alkylpyrrolidine
Pyrimidine
Azole
Pyrrolidine
Vinylogous amide
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Pyrazole
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organoheterocyclic compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.08 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	3.2	ALOGPS
logP	1.66	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.11 m³·mol⁻¹	ChemAxon
Polarizability	56.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.517	31661259
DarkChem	[M-H]-	216.224	31661259
DeepCCS	[M+H]+	218.732	30932474
DeepCCS	[M-H]-	216.337	30932474
DeepCCS	[M-2H]-	249.225	30932474
DeepCCS	[M+Na]+	224.645	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.8	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Udenafil	CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C	5335.7	Standard polar	33892256
Udenafil	CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C	4128.5	Standard non polar	33892256
Udenafil	CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C	4399.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Udenafil,1TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C)C=C1C1=NC(=O)C2=C([NH]1)C(CCC)=NN2C	4175.4	Semi standard non polar	33892256
Udenafil,1TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C)C=C1C1=NC(=O)C2=C([NH]1)C(CCC)=NN2C	4085.6	Standard non polar	33892256
Udenafil,1TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C)C=C1C1=NC(=O)C2=C([NH]1)C(CCC)=NN2C	5661.9	Standard polar	33892256
Udenafil,1TMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)NCCC2CCCN2C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C	4211.2	Semi standard non polar	33892256
Udenafil,1TMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)NCCC2CCCN2C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C	3949.4	Standard non polar	33892256
Udenafil,1TMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)NCCC2CCCN2C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C	5523.2	Standard polar	33892256
Udenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C	4187.5	Semi standard non polar	33892256
Udenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C	4139.5	Standard non polar	33892256
Udenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C	5347.2	Standard polar	33892256
Udenafil,1TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C(C)(C)C)C=C1C1=NC(=O)C2=C([NH]1)C(CCC)=NN2C	4346.2	Semi standard non polar	33892256
Udenafil,1TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C(C)(C)C)C=C1C1=NC(=O)C2=C([NH]1)C(CCC)=NN2C	4314.1	Standard non polar	33892256
Udenafil,1TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C(C)(C)C)C=C1C1=NC(=O)C2=C([NH]1)C(CCC)=NN2C	5635.3	Standard polar	33892256
Udenafil,1TBDMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)NCCC2CCCN2C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C(C)(C)C	4339.3	Semi standard non polar	33892256
Udenafil,1TBDMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)NCCC2CCCN2C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C(C)(C)C	4189.4	Standard non polar	33892256
Udenafil,1TBDMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)NCCC2CCCN2C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C(C)(C)C	5495.3	Standard polar	33892256
Udenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C(C)(C)C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C(C)(C)C	4493.1	Semi standard non polar	33892256
Udenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C(C)(C)C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C(C)(C)C	4595.8	Standard non polar	33892256
Udenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N(CCC2CCCN2C)[Si](C)(C)C(C)(C)C)C=C1C1=NC(=O)C2=C(C(CCC)=NN2C)N1[Si](C)(C)C(C)(C)C	5316.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Udenafil GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9004400000-0342835bf35ef730c22f	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 10V, Positive-QTOF	splash10-014i-0502590000-b8e11c030d243ed9d259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 20V, Positive-QTOF	splash10-03di-2902100000-1a5a00b67efbf2897bc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 40V, Positive-QTOF	splash10-01ox-9420000000-74342329d4b68016851f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 10V, Negative-QTOF	splash10-014i-1000890000-c6ce8e05963a97f98fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 20V, Negative-QTOF	splash10-00y4-0204910000-ac36068e0c8678f82b52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 40V, Negative-QTOF	splash10-01pp-9627500000-c5a8d04ca1b9859c3ba9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 10V, Positive-QTOF	splash10-014i-0000090000-808fd4cfd257e0486ea8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 20V, Positive-QTOF	splash10-02w9-8705790000-597ac262d3985e25eddd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 40V, Positive-QTOF	splash10-003s-9510110000-58ff2a93c1476238e6aa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 10V, Negative-QTOF	splash10-014i-0000090000-84d459a88ad36eccbadc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 20V, Negative-QTOF	splash10-01b9-0006890000-91252ab893a5dad5a896	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Udenafil 40V, Negative-QTOF	splash10-000f-0009300000-b1c8416cfb38c62dd54d	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06267	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06267	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06267

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Udenafil

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ku HY, Ahn HJ, Seo KA, Kim H, Oh M, Bae SK, Shin JG, Shon JH, Liu KH: The contributions of cytochromes P450 3A4 and 3A5 to the metabolism of the phosphodiesterase type 5 inhibitors sildenafil, udenafil, and vardenafil. Drug Metab Dispos. 2008 Jun;36(6):986-90. doi: 10.1124/dmd.107.020099. Epub 2008 Feb 28. [PubMed:18308836 ]
Ji HY, Shim HJ, Yoo M, Park ES, Lee HS: Transport of a new erectogenic udenafil in Caco-2 cells. Arch Pharm Res. 2007 Sep;30(9):1168-73. [PubMed:17958337 ]

Enzymes

Enzyme Details

1. cGMP-specific 3',5'-cyclic phosphodiesterase

General function:: Involved in catalytic activity
Specific function:: Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.
Gene Name:: PDE5A
Uniprot ID:: O76074
Molecular weight:: 99984.14

References

Gur S, Sikka SC, Hellstrom WJ: Novel phosphodiesterase-5 (PDE5) inhibitors in the alleviation of erectile dysfunction due to diabetes and ageing-induced oxidative stress. Expert Opin Investig Drugs. 2008 Jun;17(6):855-64. doi: 10.1517/13543784.17.6.855 . [PubMed:18491987 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Ahn GJ, Chung HK, Lee CH, Kang KK, Ahn BO: Increased expression of the nitric oxide synthase gene and protein in corpus cavernosum by repeated dosing of udenafil in a rat model of chemical diabetogenesis. Asian J Androl. 2009 Jul;11(4):435-42. doi: 10.1038/aja.2009.27. Epub 2009 May 25. [PubMed:19465935 ]
Zhao C, Kim SH, Lee SW, Jeon JH, Kang KK, Choi SB, Park JK: Activity of phosphodiesterase type 5 inhibitors in patients with lower urinary tract symptoms due to benign prostatic hyperplasia. BJU Int. 2011 Jun;107(12):1943-7. doi: 10.1111/j.1464-410X.2010.09759.x. Epub 2010 Nov 5. [PubMed:21054754 ]
Kouvelas D, Goulas A, Papazisis G, Sardeli C, Pourzitaki C: PDE5 inhibitors: in vitro and in vivo pharmacological profile. Curr Pharm Des. 2009;15(30):3464-75. [PubMed:19860692 ]

Enzyme Details

2. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Ji HY, Lee HW, Kim HH, Kim DS, Yoo M, Kim WB, Lee HS: Role of human cytochrome P450 3A4 in the metabolism of DA-8159, a new erectogenic. Xenobiotica. 2004 Nov-Dec;34(11-12):973-82. [PubMed:15801542 ]
Ku HY, Ahn HJ, Seo KA, Kim H, Oh M, Bae SK, Shin JG, Shon JH, Liu KH: The contributions of cytochromes P450 3A4 and 3A5 to the metabolism of the phosphodiesterase type 5 inhibitors sildenafil, udenafil, and vardenafil. Drug Metab Dispos. 2008 Jun;36(6):986-90. doi: 10.1124/dmd.107.020099. Epub 2008 Feb 28. [PubMed:18308836 ]

Enzyme Details

3. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

References

Ku HY, Ahn HJ, Seo KA, Kim H, Oh M, Bae SK, Shin JG, Shon JH, Liu KH: The contributions of cytochromes P450 3A4 and 3A5 to the metabolism of the phosphodiesterase type 5 inhibitors sildenafil, udenafil, and vardenafil. Drug Metab Dispos. 2008 Jun;36(6):986-90. doi: 10.1124/dmd.107.020099. Epub 2008 Feb 28. [PubMed:18308836 ]

Showing metabocard for Udenafil (HMDB0015628)

MOL for HMDB0015628 (Udenafil)

3D MOL for HMDB0015628 (Udenafil)

3D SDF for HMDB0015628 (Udenafil)

3D-SDF for HMDB0015628 (Udenafil)

PDB for HMDB0015628 (Udenafil)

3D PDB for HMDB0015628 (Udenafil)

SMILES for HMDB0015628 (Udenafil)

INCHI for HMDB0015628 (Udenafil)

Structure for HMDB0015628 (Udenafil)

3D Structure for HMDB0015628 (Udenafil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References