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CHEBI:133009 - velpatasvir

ChEBI IDCHEBI:133009
ChEBI Namevelpatasvir
Stars
DefinitionA complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC49H54N8O8
Net Charge0
Average Mass883.019
Monoisotopic Mass882.40646
SMILESCOC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)n2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
InChIKeyFHCUMDQMBHQXKK-CDIODLITSA-N
Wikipedia
Roles Classification
Biological Roles:
hepatitis C virus nonstructural protein 5A inhibitor  Any inhibitor of hepatitis C virus 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)
velpatasvir (CHEBI:133009) has role antiviral drug (CHEBI:36044)
velpatasvir (CHEBI:133009) has role hepatitis C virus nonstructural protein 5A inhibitor (CHEBI:85185)
velpatasvir (CHEBI:133009) is a N-acylpyrrolidine (CHEBI:46766)
velpatasvir (CHEBI:133009) is a L-valine derivative (CHEBI:84129)
velpatasvir (CHEBI:133009) is a carbamate ester (CHEBI:23003)
velpatasvir (CHEBI:133009) is a ether (CHEBI:25698)
velpatasvir (CHEBI:133009) is a imidazoles (CHEBI:24780)
velpatasvir (CHEBI:133009) is a organic heteropentacyclic compound (CHEBI:38164)
velpatasvir (CHEBI:133009) is a ring assembly (CHEBI:36820)
Incoming Relation(s)
Epclusa (CHEBI:133008) has part velpatasvir (CHEBI:133009)
IUPAC Name 
methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
INN  Source
velpatasvirChemIDplus
Synonyms  Source
GS5816ChemIDplus
GS-5816ChemIDplus
GS 5816ChemIDplus
Manual XrefsDatabases
VelpatasvirWikipedia
5154DrugCentral
Registry NumbersSources
Reaxys:23709173Reaxys
CAS:1377049-84-7ChemIDplus
Citations