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

General Information of Drug (ID: DR0178)
Drug Name
Beclabuvir
Synonyms
Beclabuvir; Beclabuvir (USAN/INN); Beclabuvir(BMS-791325); SB16521; 958002-33-0; BDBM50448498; BMS-791325; CHEMBL3126842; CS-6041; HY-12429; SCHEMBL11951525; cyclohexyl-N-(dimethylsulfamoyl)-methoxy-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)[?]carboxamide
Indication Viral hepatitis [ICD11: 1E51] Phase 4 [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
49773361
CAS Number
958002-33-0
Formula
C36H45N5O5S
Canonical SMILES
CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
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-VSBZUFFNSA-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
BCV M1 DM001619 N. A. Oxidation - N-Demethylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000351 Beclabuvir BCV M1 Oxidation - N-Demethylation CYP3A5 ... [3]
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]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
References
1 ClinicalTrials.gov (NCT02292966) Impact of HCV Treatment on Neurocognitive Functions and Brain Metabolism.
2 Application of static models to predict midazolam clinical interactions in the presence of single or multiple hepatitis C virus drugs. Drug Metab Dispos. 2016 Aug;44(8):1372-80.
3 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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