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

General Information of Drug (ID: DR0406)
Drug Name
Daclatasvir dihydrochloride
Synonyms
Daclatasvir (dihydrochloride); Daclatasvir 2HCl; Daclatasvir dihydrochloride (USAN); Daklinza (TN); Dimethyl N,N'-(biphenyl-4,4'-diylbis(1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)))dicarbamate dihydrochloride; SCHEMBL17870647; UNII-50ZO25C11D; Daclatasvir hydrochloride; Daclatasvir-dihydrochloride; Daclatasvir; Daclatasvir (BMS-790052); Daclatasvir (USAN); Daclatasvir BMS 790052; EBP 883; EBP883; LI2427F9CI; MLS006011140; SCHEMBL17897804; SCHEMBL2756027; UNII-LI2427F9CI; cc-39; methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate; 1009119-64-5; 1214735-16-6; BMS-790052; BMS790052; C40H50N8O6; CHEBI:82977; 50ZO25C11D; BMS 790052-05; BMS-790052 dihydrochloride; BMS-790052-05; BMS790052 dihydrochloride; CHEBI:83800
Indication Viral hepatitis [ICD11: 1E51] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 811.8 Topological Polar Surface Area 175
Heavy Atom Count 56 Rotatable Bond Count 13
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
25154713
ChEBI ID
CHEBI:83800
CAS Number
1009119-65-6
TTD Drug ID
D09SGV
Formula
C40H52Cl2N8O6
Canonical SMILES
CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl
InChI
1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1
InChIKey
BVZLLUDATICXCI-JMSCDMLISA-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
Daclatasvir dihydrochloride metabolite M18 DM001859 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M20 DM001862 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M22 DM001860 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M23 DM001854 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M3 DM001855 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M4 DM001852 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M7 DM001861 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M8 DM001849 N. A. Unclear 1 [3]
Daclatasvir dihydrochloride metabolite M14 DM001856 N. A. Unclear 2 [3]
Daclatasvir dihydrochloride metabolite M19 DM001857 N. A. Unclear 2 [3]
Daclatasvir dihydrochloride metabolite M23 DM001854 N. A. Unclear 2 [3]
Daclatasvir dihydrochloride metabolite M25 DM001858 N. A. Unclear 2 [3]
Daclatasvir dihydrochloride metabolite M26 DM001850 N. A. Unclear 2 [3]
Daclatasvir dihydrochloride metabolite M5 DM001853 N. A. Unclear 2 [3]
Daclatasvir dihydrochloride metabolite M15 DM001851 N. A. Unclear 3 [3]
⏷ Show the Full List of 15  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000708 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M8 Unclear Unclear [3]
MR000709 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M4 Unclear Unclear [3]
MR000710 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M23 Unclear Unclear [3]
MR000711 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M3 Unclear Unclear [3]
MR000712 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M18 Unclear Unclear [3]
MR000713 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M22 Unclear Unclear [3]
MR000714 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M7 Unclear Unclear [3]
MR000715 Daclatasvir dihydrochloride Daclatasvir dihydrochloride metabolite M20 Unclear Unclear [3]
MR000704 Daclatasvir dihydrochloride metabolite M3 Daclatasvir dihydrochloride metabolite M5 Unclear Unclear [3]
MR000705 Daclatasvir dihydrochloride metabolite M3 Daclatasvir dihydrochloride metabolite M14 Unclear Unclear [3]
MR000706 Daclatasvir dihydrochloride metabolite M3 Daclatasvir dihydrochloride metabolite M19 Unclear Unclear [3]
MR000707 Daclatasvir dihydrochloride metabolite M3 Daclatasvir dihydrochloride metabolite M25 Unclear Unclear [3]
MR000702 Daclatasvir dihydrochloride metabolite M4 Daclatasvir dihydrochloride metabolite M5 Unclear Unclear [3]
MR000703 Daclatasvir dihydrochloride metabolite M4 Daclatasvir dihydrochloride metabolite M23 Unclear Unclear [3]
MR000700 Daclatasvir dihydrochloride metabolite M8 Daclatasvir dihydrochloride metabolite M26 Unclear Unclear [3]
MR000701 Daclatasvir dihydrochloride metabolite M26 Daclatasvir dihydrochloride metabolite M15 Unclear Unclear [3]
⏷ Show the Full List of 16 MR(s)
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
[2]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[2]
References
1 Daclatasvir Dihydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Daclatasvir: a NS5A replication complex inhibitor for hepatitis C infection. Ann Pharmacother. 2016 Jan;50(1):39-46.
3 Biotransformation of Daclatasvir In Vitro and in Nonclinical Species: Formation of the Main Metabolite by Pyrrolidine -Oxidation and Rearrangement Drug Metab Dispos. 2016 Jun;44(6):809-20. doi: 10.1124/dmd.115.068866.

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