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CHEBI:83800 - daclatasvir hydrochloride

ChEBI IDCHEBI:83800
ChEBI Namedaclatasvir hydrochloride
Stars
DefinitionA 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.
Last Modified18 November 2014
SubmitterSteve
DownloadsMolfile
FormulaC40H50N8O6.2HCl
Net Charge0
Average Mass811.812
Monoisotopic Mass810.33869
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3)cc2)n1)C(C)C.Cl.Cl
InChIInChI=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
InChIKeyBVZLLUDATICXCI-JMSCDMLISA-N
Wikipedia
Roles Classification
Biological Roles:
nonstructural protein 5A inhibitor  Any inhibitor of nonstructural protein 5A.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
Application:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
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)
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 dihydrochloride
Synonyms  Source
Daclatasvir dihydrochlorideKEGG 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 dihydrochlorideChemIDplus
BMS-790052-05ChemIDplus
BMS 790052-05ChemIDplus
Brand Name  Source
DaklinzaKEGG DRUG
Manual XrefsDatabases
D10105KEGG DRUG
DaclatasvirWikipedia
Registry NumbersSources
Reaxys:13072109Reaxys
CAS:1009119-65-6KEGG DRUG
CAS:1009119-65-6ChemIDplus
Citations