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CHEBI:132975 - grazoprevir

ChEBI IDCHEBI:132975
ChEBI Namegrazoprevir
Stars
DefinitionAn azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC38H50N6O9S
Net Charge0
Average Mass766.918
Monoisotopic Mass766.33600
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
InChIKeyOBMNJSNZOWALQB-NCQNOWPTSA-N
Wikipedia
Roles Classification
Biological Roles:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
hepatitis C protease inhibitor  An inhibitor of hepatitis C protease, an enzyme required for production of proteins needed for viral assembly.
Applications:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
hepatoprotective agent  Any compound that is able to prevent damage to the liver.
ChEBI Ontology
Outgoing Relation(s)
grazoprevir (CHEBI:132975) has role antiviral drug (CHEBI:36044)
grazoprevir (CHEBI:132975) has role hepatitis C protease inhibitor (CHEBI:64924)
grazoprevir (CHEBI:132975) has role hepatoprotective agent (CHEBI:62868)
grazoprevir (CHEBI:132975) is a N-sulfonylcarboxamide (CHEBI:90852)
grazoprevir (CHEBI:132975) is a aromatic ether (CHEBI:35618)
grazoprevir (CHEBI:132975) is a azamacrocycle (CHEBI:52898)
grazoprevir (CHEBI:132975) is a carbamate ester (CHEBI:23003)
grazoprevir (CHEBI:132975) is a cyclopropanes (CHEBI:51454)
grazoprevir (CHEBI:132975) is a lactam (CHEBI:24995)
grazoprevir (CHEBI:132975) is a quinoxaline derivative (CHEBI:38771)
Incoming Relation(s)
Zepatier (CHEBI:132973) has part grazoprevir (CHEBI:132975)
IUPAC Name 
(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide
INN  Source
grazoprevirChemIDplus
Synonym  Source
MK 5172ChemIDplus
Manual XrefsDatabases
GrazoprevirWikipedia
5081DrugCentral
Registry NumbersSources
Reaxys:19999739Reaxys
CAS:1350514-68-9ChemIDplus
Citations