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 Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C40H50N8O6 Net Charge 0 Average Mass 738.87500 Monoisotopic Mass 738.38533 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. View more via ChEBI Ontology 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 View more database links Registry Numbers Types Sources 1009119-64-5 CAS Registry Number ChemIDplus 13077731 Reaxys Registry Number Reaxys Citations Types Sources 23089758 PubMed citation Europe PMC 23177287 PubMed citation Europe PMC 23403428 PubMed citation Europe PMC 23431163 PubMed citation Europe PMC 23684844 PubMed citation Europe PMC 23931586 PubMed citation Europe PMC 24169581 PubMed citation Europe PMC 24343001 PubMed citation Europe PMC 24372205 PubMed citation Europe PMC 24448487 PubMed citation Europe PMC 24451122 PubMed citation Europe PMC 24451151 PubMed citation Europe PMC 24612030 PubMed citation Europe PMC 24623983 PubMed citation Europe PMC 25080450 PubMed citation Europe PMC 25117173 PubMed citation Europe PMC 25117197 PubMed citation Europe PMC 25311593 PubMed citation Europe PMC 25365735 PubMed citation Europe PMC Last Modified 22 February 2017