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

General Information of Drug (ID: DR0584)
Drug Name
TS-702
Synonyms
Epanolol; Epanolol (USAN/INN); Epanolol [BAN:INN]; Epanolol [USAN:INN:BAN]; Epanololum; Epanololum [Latin]; HY-U00183; Visacor; (+-)-N-(2-((3-(o-Cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-2-(p-hydroxyphenyl)acetamide; 86880-51-5; AC1L2H97; AC1Q5PKW; Benzeneacetamide, N-(2-((3-(2-cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-4-hydroxy-; C20H23N3O4; CHEBI:4800; CHEMBL87697; CS-7257; ICI 141,292; ICI-141,292; ICI-141292; Ici 141292; SCHEMBL78863; benzeneacetamide, n-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-4-hydroxy-
Indication Angina pectoris [ICD11: BA40] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 369.4 Topological Polar Surface Area 115
Heavy Atom Count 27 Rotatable Bond Count 10
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
72014
ChEBI ID
CHEBI:4800
CAS Number
86880-51-5
TTD Drug ID
D0Y0GG
Formula
C20H23N3O4
Canonical SMILES
C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O
InChI
1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
InChIKey
YARKMNAWFIMDKV-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
TS-702 M1 PDM007686 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
TS-702 M2 PDM007687 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
TS-702 M3 PDM007688 N. A. Reduction - 4'-Dehydroxylation of substituted benzene 1 Gut microbial environment
TS-702 M4 PDM007689 N. A. Other reaction - Degradation of nitrile to carboxamide 1 Gut microbial environment
TS-702 M5 PDM007690 N. A. Other reaction - Degradation of aromatic nitrile to carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000427)
2 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.

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