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Biological and Environmental Research Ontology
| Preferred Name | grazoprevir | |
| Synonyms |
grazoprevir MK 5172 (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 |
|
| Definitions |
An 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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_132975 |
|
| alternative term |
grazoprevir MK 5172 (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
|
|
| bearer of |
http://purl.obolibrary.org/obo/CHEBI_62868 |
|
| charge |
0
|
|
| database_cross_reference |
PMID:27418810 PMID:25266288 PMID:26818134 PMID:26933896 CAS:1350514-68-9 PMID:27123552 PMID:25467560 PMID:26943930 PMCID:PMC4135988 PMID:26532861 PMID:27403342 PMID:26353843 PMID:26938699 Reaxys:19999739 PMID:24666106 PMID:26849059 PMID:25467591 PMID:26926625 PMID:26423374 Drug_Central:5081 PMID:27291249 Wikipedia:Grazoprevir PMID:24727022 PMID:27091555 PMID:26682473
|
|
| definition |
An 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.
|
|
| formula |
C38H50N6O9S
|
|
| has_exact_synonym |
(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
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
grazoprevir MK 5172
|
|
| id |
CHEBI:132975
|
|
| in_subset | ||
| inchi |
InChI=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
|
|
| inchikey |
OBMNJSNZOWALQB-NCQNOWPTSA-N
|
|
| label |
grazoprevir
|
|
| mass |
766.906
|
|
| monoisotopicmass |
766.33600
|
|
| notation |
CHEBI:132975
|
|
| prefLabel |
grazoprevir
|
|
| RO_0000087 |
http://purl.obolibrary.org/obo/CHEBI_62868 |
|
| smiles |
[C@@]1(C(NS(C2CC2)(=O)=O)=O)(C[C@H]1C=C)NC(=O)[C@H]3N4C[C@@H](C3)OC5=C(CCCCC[C@H]6[C@@H](C6)OC(N[C@H](C4=O)C(C)(C)C)=O)N=C7C(=N5)C=C(C=C7)OC
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_52898 http://purl.obolibrary.org/obo/CHEBI_35618 http://purl.obolibrary.org/obo/CHEBI_51454 http://purl.obolibrary.org/obo/CHEBI_24995 http://purl.obolibrary.org/obo/CHEBI_38771 |
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