CHEBI:83800 - daclatasvir hydrochloride

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ChEBI Name daclatasvir hydrochloride
Definition A hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C40H52Cl2N8O6
Net Charge 0
Average Mass 811.79700
Monoisotopic Mass 810.33869
InChI 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
SMILES Cl.Cl.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): antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
nonstructural protein 5A inhibitor
Any inhibitor of nonstructural protein 5A.
Application(s): antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
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ChEBI Ontology
Outgoing daclatasvir hydrochloride (CHEBI:83800) has part daclatasvir(2+) (CHEBI:83801)
daclatasvir hydrochloride (CHEBI:83800) has role antiviral drug (CHEBI:36044)
daclatasvir hydrochloride (CHEBI:83800) has role nonstructural protein 5A inhibitor (CHEBI:83799)
daclatasvir hydrochloride (CHEBI:83800) is a hydrochloride (CHEBI:36807)
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 dihydrochloride
Synonyms Sources
BMS 790052-05 ChemIDplus
BMS-790052-05 ChemIDplus
Daclatasvir dihydrochloride KEGG DRUG
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 ChemIDplus
Brand Name Source
Daklinza KEGG DRUG
Manual Xrefs Databases
Daclatasvir Wikipedia
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Registry Numbers Types Sources
1009119-65-6 CAS Registry Number KEGG DRUG
1009119-65-6 CAS Registry Number ChemIDplus
13072109 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
25117197 PubMed citation Europe PMC
Last Modified
18 November 2014