CHEBI:82977 - daclatasvir

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ChEBI Name daclatasvir
ChEBI ID CHEBI:82977
Definition A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Toni Morrison
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Formula C40H50N8O6
Net Charge 0
Average Mass 738.87500
Monoisotopic Mass 738.385
InChI InChI=1S/C40H50N8O6/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)/t31-,32-,33-,34-/m0/s1
InChIKey FKRSSPOQAMALKA-CUPIEXAXSA-N
SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Roles Classification
Biological Role(s): nonstructural protein 5A inhibitor
Any inhibitor of nonstructural protein 5A.
antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
Application(s): antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
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ChEBI Ontology
Outgoing daclatasvir (CHEBI:82977) has role antiviral drug (CHEBI:36044)
daclatasvir (CHEBI:82977) has role nonstructural protein 5A inhibitor (CHEBI:83799)
daclatasvir (CHEBI:82977) is a biphenyls (CHEBI:22888)
daclatasvir (CHEBI:82977) is a carbamate ester (CHEBI:23003)
daclatasvir (CHEBI:82977) is a carboxamide (CHEBI:37622)
daclatasvir (CHEBI:82977) is a imidazoles (CHEBI:24780)
daclatasvir (CHEBI:82977) is a valine derivative (CHEBI:27267)
daclatasvir (CHEBI:82977) is conjugate base of daclatasvir(2+) (CHEBI:83801)
Incoming daclatasvir(2+) (CHEBI:83801) is conjugate acid of daclatasvir (CHEBI:82977)
IUPAC Name
methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate
Synonyms Sources
BMS 790052 ChemIDplus
BMS-790052 ChemIDplus
BMS790052 ChemIDplus
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 ChemIDplus
Manual Xrefs Databases
4875 DrugCentral
D10065 KEGG DRUG
Daclatasvir Wikipedia
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Registry Numbers Types Sources
1009119-64-5 CAS Registry Number ChemIDplus
13077731 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017