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

General Information of Drug (ID: DR0561)
Drug Name
Elbasvir
Synonyms
Elbasvir; Elbasvir [USAN:INN]; Elbasvir(MK-8742); MK 8742; MK-8742; MK8742; SB16741; ZINC150588351; 1370468-36-2; 632L571YDK; A16855; CHEBI:132967; CHEMBL3039514; CS-5332; Carbamic acid, N,N'-(((6S)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester; DB11574; EX-A2889; HY-15789; SCHEMBL17429773; UNII-632L571YDK
Indication Viral hepatitis [ICD11: 1E51] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 882 Topological Polar Surface Area 189
Heavy Atom Count 65 Rotatable Bond Count 13
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
71661251
ChEBI ID
CHEBI:132967
CAS Number
1370468-36-2
Formula
C49H55N9O7
Canonical SMILES
CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
InChI
1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
InChIKey
BVAZQCUMNICBAQ-PZHYSIFUSA-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002845 Elbasvir . Unclear 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 Elbasvir/Grazoprevir: first global approval. Drugs. 2016 Apr;76(5):617-24.
2 Clinical pharmacokinetics and drug-drug interactions of Elbasvir/Grazoprevir. Eur J Drug Metab Pharmacokinet. 2018 Oct;43(5):509-531.

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