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CHEBI:63621 - saquinavir

Default Structure
ChEBI IDCHEBI:63621
ChEBI Namesaquinavir
Stars
DefinitionAn aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N2(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease.
Secondary ChEBI IDCHEBI:9028
Last Modified24 February 2016
DownloadsMolfile
FormulaC38H50N6O5
Net Charge0
Average Mass670.855
Monoisotopic Mass670.38427
SMILES[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@H](C(=O)NC(C)(C)C)C2
InChIInChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKeyQWAXKHKRTORLEM-UGJKXSETSA-N
Wikipedia
Roles Classification
Biological Roles:
anti-HIV agent  An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus.
HIV protease inhibitor  An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
antiviral agent  A substance that destroys or inhibits replication of viruses.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
Applications:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
antihypertensive agent  Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
ChEBI Ontology
Outgoing Relation(s)
saquinavir (CHEBI:63621) has role anti-HIV agent (CHEBI:64946)
saquinavir (CHEBI:63621) has role antihypertensive agent (CHEBI:35674)
saquinavir (CHEBI:63621) has role antiviral agent (CHEBI:22587)
saquinavir (CHEBI:63621) has role antiviral drug (CHEBI:36044)
saquinavir (CHEBI:63621) has role HIV protease inhibitor (CHEBI:35660)
saquinavir (CHEBI:63621) is a L-asparagine derivative (CHEBI:52987)
saquinavir (CHEBI:63621) is a quinolines (CHEBI:26513)
IUPAC Name 
N1-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N2-(quinolin-2-ylcarbonyl)-L-aspartamide
INN  Source
saquinavirKEGG DRUG
Synonyms  Source
RO 31-8959/000ChEMBL
RO-31-8959/000ChEMBL
SaquinavirumChEMBL
SCH-52852ChEMBL
Brand Name  Source
FortovaseKEGG DRUG
Manual XrefsDatabases
D00429KEGG DRUG
DB01232DrugBank
EP432695Patent
LSM-2205LINCS
SaquinavirWikipedia
US5196438Patent
Registry NumbersSources
Reaxys:5469491Reaxys
CAS:127779-20-8KEGG DRUG
CAS:127779-20-8ChemIDplus
Citations