Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1535)
Drug Name
Chenyltaurine
Synonyms
Chenodeoxycholoyltaurine; Chenodeoxycholyltaurine; Taurochenodeoxycholic acid; TAUROCHENODEOXYCHOLIC ACID; Taurine chenodeoxycholate; Taurochenodeoxycholate; Taurochenodesoxycholate; Taurochenodesoxycholic acid; 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 516-35-8; 651KU15938; C26H45NO6S; CHEBI:16525; CHEMBL185878; Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-; N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine; TCDCA; TUD; UNII-651KU15938; n-(3a,7a-dihydroxy-5b-cholan-24-oyl)-taurine
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 499.7 Topological Polar Surface Area 132
Heavy Atom Count 34 Rotatable Bond Count 7
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
387316
PubChem SID
7825 ; 8143524 ; 11433252 ; 11566423 ; 15680651 ; 17422072 ; 17422074 ; 24702369 ; 50246905 ; 53789838 ; 57402301 ; 103457854 ; 103832585 ; 104602663 ; 119525713 ; 126523702 ; 134976110 ; 136073242 ; 137105399 ; 138870429 ; 160854685 ; 162224001 ; 178101457 ; 179293218 ; 196383650 ; 226439344 ; 241089240 ; 249868382 ; 252067842 ; 252500397 ; 252811091
ChEBI ID
CHEBI:16525
CAS Number
516-35-8
TTD Drug ID
D02YJL
Formula
C26H45NO6S
Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI
1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey
BHTRKEVKTKCXOH-BJLOMENOSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
6-hydroxy Taurochenodeoxycholic acid DM005830 N. A. Oxidation - Hydrolyzationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006230 Chenyltaurine 6-hydroxy Taurochenodeoxycholic acid Oxidation - Hydrolyzationn CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 4747).
2 6alpha-hydroxylation of taurochenodeoxycholic acid and lithocholic acid by CYP3A4 in human liver microsomes. Biochim Biophys Acta. 1999 Apr 19;1438(1):47-54.

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