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

General Information of Drug (ID: DR1484)
Drug Name
Simeprevir sodium
Synonyms
Simeprevir sodium; TMC435; TMC435350; CHEMBL3137358; 1241946-89-3; Q27251840; LLXQGDWGCCKOQP-MVZLLIIPSA-M; 9WS5RD66HZ; MFCD25563225; sodium;cyclopropylsulfonyl-[(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]azanide; (1R,4R,6R,7Z,15R,17R)-N-(cyclopropanesulfonyl)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carboxamide
Indication Viral hepatitis [ICD11: 1E51] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 771.9 Topological Polar Surface Area 183
Heavy Atom Count 53 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
46866715
CAS Number
1241946-89-3
TTD Drug ID
D00TLP
Formula
C38H46N5NaO7S2
Canonical SMILES
CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]
InChI
1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1
InChIKey
LLXQGDWGCCKOQP-MVZLLIIPSA-M
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
Oxidative metabolites DM001327 N. A. Oxidation - Oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002895 Simeprevir sodium Oxidative metabolites Oxidation - Oxidation 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 Simeprevir Sodium was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Hepatitis C virus direct-acting antiviral drug interactions and use in renal and hepatic impairment. Top Antivir Med. 2015 May-Jun;23(2):92-6.

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