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

General Information of Drug (ID: DR3228)
Drug Name
BMS 791325
Synonyms BMS-791325
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 659.8 Topological Polar Surface Area 113
Heavy Atom Count 47 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
56934415
CAS Number
958002-33-0
TTD Drug ID
D0H7QU
Formula
C36H45N5O5S
Canonical SMILES
CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]34C[C@H]3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
InChI
InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1
InChIKey
ZTTKEBYSXUCBSE-QDFUAKMASA-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
BMS-794712 DM016226
59837551
Oxidation - N-demethylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008538 BMS 791325 BMS-794712 Oxidation - N-demethylation CYP3A [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2]
References
1 2011 Pipeline of Bristol-Myers Squibb.
2 Effect of CYP3A5*3 genetic variant on the metabolism of direct-acting antivirals in vitro: a different effect on asunaprevir versus daclatasvir and beclabuvir J Hum Genet. 2020 Jan;65(2):143-153. doi: 10.1038/s10038-019-0685-2.

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