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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (1) Show 6 proteins XML

enzymes (5)transporters (1) Show 6 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:41 UTC

HMDB ID

HMDB0014650

Secondary Accession Numbers

HMDB14650

Metabolite Identification

Common Name

Triflupromazine

Description

Triflupromazine is only found in individuals that have used or taken this drug. It is a phenothiazine used as an antipsychotic agent and as an antiemetic. [PubChem]Triflupromazine binds to the dopamine D1 and dopamine D2 receptors and inhibits their activity. The mechanism of the anti-emetic effect is due predominantly to blockage of the dopamine D2 neurotransmitter receptors in the chemoreceptor trigger zone (CTZ) and vomiting centre. Triflupromazine blocks the neurotransmitter dopamine and the vagus nerve in the gastrointestinal tract. Triflupromazine also binds the muscarinic acetylcholine receptors (M1 and M2) and the tryptamine D receptors (5HT_2B).

Structure

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

HMDB0014650
     RDKit          3D
Triflupromazine
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0338    0.9076   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.2266    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.2135    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.8941   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.2538   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.0473    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.5760    0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    1.9454    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    2.8304    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    4.2116    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    4.7113   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    3.8370   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    2.4974   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    1.4740   -0.6933 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2049   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -1.1950   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -2.5178   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -2.8102   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -4.2453    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -5.0280   -0.7352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.4239   -0.0604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -4.5925    1.4213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.7895    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.4416    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.4857    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    1.5393   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.4644   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.1641    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.8098    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4496   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1329   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.8940    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.9003   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.7299   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8015    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.8301    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.4567    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    4.8126    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    5.7931   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    4.2523   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063   -0.9340   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   -3.3204   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -2.1016    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24  7  1  0
 13  8  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 23 43  1  0
M  END

508
  Mrv0541 02231214442D          

 24 26  0  0  0  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -0.0748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -1.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764   -0.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014650

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
XSCGXQMFQXDFCW-UHFFFAOYSA-N

> <FORMULA>
C18H19F3N2S

> <MOLECULAR_WEIGHT>
352.417

> <EXACT_MASS>
352.122103923

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28532913875948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.808804047666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976786458706

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.92520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflupromazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014650
     RDKit          3D
Triflupromazine
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0338    0.9076   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.2266    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.2135    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.8941   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.2538   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.0473    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.5760    0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    1.9454    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    2.8304    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    4.2116    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    4.7113   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    3.8370   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    2.4974   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    1.4740   -0.6933 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2049   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -1.1950   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -2.5178   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -2.8102   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -4.2453    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -5.0280   -0.7352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.4239   -0.0604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -4.5925    1.4213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.7895    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.4416    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.4857    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    1.5393   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.4644   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.1641    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.8098    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4496   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1329   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.8940    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.9003   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.7299   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8015    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.8301    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.4567    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    4.8126    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    5.7931   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    4.2523   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063   -0.9340   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   -3.3204   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -2.1016    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24  7  1  0
 13  8  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 508                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.899  -4.410   0.000  0.00  0.00           S+0
HETATM    2  F   UNK     0      11.374  -0.140   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0      12.862  -2.695   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0      13.396  -0.673   0.000  0.00  0.00           F+0
HETATM    5  N   UNK     0       6.899  -1.453   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.338   2.983   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.899   0.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618   0.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.179  -2.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.618  -2.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.618   2.243   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.179  -3.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.618  -3.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.501  -1.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.297  -1.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.841  -2.161   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.501  -4.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.297  -4.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.841  -3.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.957  -2.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.058   2.243   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.338   4.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.957  -3.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.118  -1.417   0.000  0.00  0.00           C+0
CONECT    1   12   13                                                       
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5    7    9   10                                                  
CONECT    6   11   21   22                                                  
CONECT    7    5    8                                                       
CONECT    8    7   11                                                       
CONECT    9    5   12   14                                                  
CONECT   10    5   13   15                                                  
CONECT   11    6    8                                                       
CONECT   12    1    9   17                                                  
CONECT   13    1   10   18                                                  
CONECT   14    9   16                                                       
CONECT   15   10   20                                                       
CONECT   16   14   19   24                                                  
CONECT   17   12   19                                                       
CONECT   18   13   23                                                       
CONECT   19   16   17                                                       
CONECT   20   15   23                                                       
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23   18   20                                                       
CONECT   24    2    3    4   16                                             
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0014650
HETATM    1  C1  UNL     1       4.034   0.908  -0.382  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.467  -0.227   0.319  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.560  -1.213   0.448  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.425  -0.894  -0.362  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.109  -0.254  -0.505  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.348   0.047   0.771  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.942   0.576   0.302  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.123   1.945   0.133  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.085   2.830   0.401  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.236   4.212   0.225  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.426   4.711  -0.228  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.454   3.837  -0.495  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.301   2.497  -0.318  1.00  0.00           C  
HETATM   14  S1  UNL     1      -3.713   1.474  -0.693  1.00  0.00           S  
HETATM   15  C12 UNL     1      -3.191  -0.205  -0.414  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.085  -1.195  -0.692  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.766  -2.518  -0.528  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.509  -2.810  -0.077  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.083  -4.245   0.133  1.00  0.00           C  
HETATM   20  F1  UNL     1      -2.824  -5.028  -0.735  1.00  0.00           F  
HETATM   21  F2  UNL     1      -0.723  -4.424  -0.060  1.00  0.00           F  
HETATM   22  F3  UNL     1      -2.452  -4.592   1.421  1.00  0.00           F  
HETATM   23  C17 UNL     1      -1.622  -1.790   0.197  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.920  -0.442   0.043  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.672   1.486   0.298  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.301   1.539  -0.879  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.745   0.464  -1.143  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.170  -2.164   0.873  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.442  -0.810   0.938  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.844  -1.450  -0.610  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.825  -1.133  -1.394  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.288  -1.894   0.156  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.479  -0.900  -1.157  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.171   0.730  -1.051  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.971   0.802   1.308  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.228  -0.830   1.426  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.865   2.457   0.731  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.644   4.813   0.463  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.516   5.793  -0.361  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.388   4.252  -0.858  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.106  -0.934  -1.053  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.465  -3.320  -0.736  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.656  -2.102   0.537  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   24
CONECT    8    9    9   13
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   24
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   23
CONECT   19   20   21   22
CONECT   23   24   24   43
END

HMDB0014650
     RDKit          3D
Triflupromazine
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0338    0.9076   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.2266    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.2135    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.8941   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.2538   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.0473    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.5760    0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    1.9454    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    2.8304    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    4.2116    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    4.7113   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    3.8370   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    2.4974   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    1.4740   -0.6933 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2049   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -1.1950   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -2.5178   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -2.8102   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -4.2453    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -5.0280   -0.7352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.4239   -0.0604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -4.5925    1.4213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.7895    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.4416    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.4857    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    1.5393   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.4644   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.1641    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.8098    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4496   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1329   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.8940    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.9003   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.7299   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8015    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.8301    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.4567    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    4.8126    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    5.7931   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    4.2523   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063   -0.9340   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   -3.3204   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -2.1016    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24  7  1  0
 13  8  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine	ChEBI
2-(Trifluoromethyl)promazine	ChEBI
2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine	ChEBI
Trifluopromazine	ChEBI
Triflupromazina	ChEBI
Triflupromazinum	ChEBI
Vesprin	Kegg
2-Trifluoromethyl-10-(g-dimethylaminopropyl)phenothiazine	Generator
2-Trifluoromethyl-10-(γ-dimethylaminopropyl)phenothiazine	Generator
Bristol myers squibb brand OF triflupromazine hydrochloride	HMDB
Bristol-myers squibb brand OF triflupromazine hydrochloride	HMDB
Fluopromazine	HMDB
Siquil	HMDB

Chemical Formula

C₁₈H₁₉F₃N₂S

Average Molecular Weight

352.417

Monoisotopic Molecular Weight

352.122103923

IUPAC Name

dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine

Traditional Name

triflupromazine

CAS Registry Number

146-54-3

SMILES

CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

InChI Identifier

InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

InChI Key

XSCGXQMFQXDFCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Para-thiazine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Alkyl halide
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:9711 )
organofluorine compound (CHEBI:9711 )
tertiary amine (CHEBI:9711 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014650)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiemetic (HMDB: HMDB0014650)
dopaminergic antagonist (HMDB: HMDB0014650)
first generation antipsychotic (HMDB: HMDB0014650)

Biological role

dopaminergic antagonist (HMDB: HMDB0014650)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0018 g/L	Not Available
LogP	5.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	175.637	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001054

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.93 m³·mol⁻¹	ChemAxon
Polarizability	35.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.438	30932474
DeepCCS	[M-H]-	172.08	30932474
DeepCCS	[M-2H]-	205.607	30932474
DeepCCS	[M+Na]+	180.848	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.7	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	181.9	32859911
AllCCS	[M-H]-	177.5	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triflupromazine	CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F	3144.7	Standard polar	33892256
Triflupromazine	CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F	2312.1	Standard non polar	33892256
Triflupromazine	CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F	2211.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Triflupromazine EI-B (Non-derivatized)	splash10-0a4i-9013000000-ef47630a3d0764a3497f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triflupromazine CI-B (Non-derivatized)	splash10-0udi-3019000000-dc3f041820258623fda5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triflupromazine EI-B (Non-derivatized)	splash10-0a4i-9013000000-ef47630a3d0764a3497f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triflupromazine CI-B (Non-derivatized)	splash10-0udi-3019000000-dc3f041820258623fda5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triflupromazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9164000000-703823624001a2ee0881	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triflupromazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triflupromazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9121000000-0dfbd5aaf88b987dbe84	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 10V, Positive-QTOF	splash10-0udi-1009000000-402ec2217df80aa43bad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 20V, Positive-QTOF	splash10-0zg0-6029000000-663c0786be1041e99933	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 40V, Positive-QTOF	splash10-05to-9320000000-703e4677286a0641417a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 10V, Negative-QTOF	splash10-0udi-0009000000-0596ba7ec1a1788b8961	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 20V, Negative-QTOF	splash10-0f6x-0394000000-0cec2482504ddb1495d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 40V, Negative-QTOF	splash10-014i-2490000000-5e52f7ffca021b6f2581	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 10V, Positive-QTOF	splash10-0udi-1009000000-11c5b880304e09474c3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 20V, Positive-QTOF	splash10-052r-9001000000-cd3fd91d666cb8f359e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 40V, Positive-QTOF	splash10-0a4i-9010000000-66877469a710d5429303	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 10V, Negative-QTOF	splash10-0udi-0009000000-f23473e82dccb4a9df2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 20V, Negative-QTOF	splash10-0uxr-0049000000-fda20f1ed08674d7aec5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflupromazine 40V, Negative-QTOF	splash10-01b9-0390000000-dec7333be9a90fa4471f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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 DB00508	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00508	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00508

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triflupromazine

METLIN ID

Not Available

PubChem Compound

5568

PDB ID

Not Available

ChEBI ID

9711

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

Not Available

Enzymes

Enzyme Details

1. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

2. 5-hydroxytryptamine receptor 2B

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:: HTR2B
Uniprot ID:: P41595
Molecular weight:: 54297.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Cooper M, Wyllie JH: Some properties of 5-hydroxytryptamine receptors in the hindquarters of the rat. Br J Pharmacol. 1979 Sep;67(1):79-85. [PubMed:497523 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. D(1A) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: DRD1
Uniprot ID:: P21728
Molecular weight:: 49292.8

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

4. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Snyder S, Greenberg D, Yamamura HI: Antischizophrenic drugs and brain cholinergic receptors. Affinity for muscarinic sites predicts extrapyramidal effects. Arch Gen Psychiatry. 1974 Jul;31(1):58-61. [PubMed:4152054 ]

Enzyme Details

5. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Snyder S, Greenberg D, Yamamura HI: Antischizophrenic drugs and brain cholinergic receptors. Affinity for muscarinic sites predicts extrapyramidal effects. Arch Gen Psychiatry. 1974 Jul;31(1):58-61. [PubMed:4152054 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Ibrahim S, Peggins J, Knapton A, Licht T, Aszalos A: Influence of antipsychotic, antiemetic, and Ca(2+) channel blocker drugs on the cellular accumulation of the anticancer drug daunorubicin: P-glycoprotein modulation. J Pharmacol Exp Ther. 2000 Dec;295(3):1276-83. [PubMed:11082465 ]

Showing metabocard for Triflupromazine (HMDB0014650)

MOL for HMDB0014650 (Triflupromazine)

3D MOL for HMDB0014650 (Triflupromazine)

3D SDF for HMDB0014650 (Triflupromazine)

3D-SDF for HMDB0014650 (Triflupromazine)

PDB for HMDB0014650 (Triflupromazine)

3D PDB for HMDB0014650 (Triflupromazine)

SMILES for HMDB0014650 (Triflupromazine)

INCHI for HMDB0014650 (Triflupromazine)

Structure for HMDB0014650 (Triflupromazine)

3D Structure for HMDB0014650 (Triflupromazine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

Transporters

References