EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:82977 - daclatasvir

Default Structure
ChEBI IDCHEBI:82977
ChEBI Namedaclatasvir
Stars
DefinitionA 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.
Last Modified22 February 2017
Submittertmorrison
DownloadsMolfile
FormulaC40H50N8O6
Net Charge0
Average Mass738.890
Monoisotopic Mass738.38533
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
InChIInChI=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
InChIKeyFKRSSPOQAMALKA-CUPIEXAXSA-N
Wikipedia
Roles Classification
Biological Roles:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
nonstructural protein 5A inhibitor  Any inhibitor of nonstructural protein 5A.
Application:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
BMS 790052ChemIDplus
BMS-790052ChemIDplus
BMS790052ChemIDplus
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)})dicarbamateChemIDplus
Manual XrefsDatabases
4875DrugCentral
D10065KEGG DRUG
DaclatasvirWikipedia
Registry NumbersSources
Reaxys:13077731Reaxys
CAS:1009119-64-5ChemIDplus
Citations