CHEBI:63621 - saquinavir

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ChEBI Name saquinavir
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anonymous
Secondary ChEBI IDs CHEBI:9028
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Formula C38H50N6O5
Net Charge 0
Average Mass 670.84080
Monoisotopic Mass 670.38427
InChI InChI=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
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](C2)C(=O)NC(C)(C)C
Roles Classification
Biological Role(s): HIV protease inhibitor
An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
Application(s): antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
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ChEBI Ontology
Outgoing 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)
INN Source
saquinavir KEGG DRUG
Brand Name Source
Fortovase KEGG DRUG
Manual Xrefs Databases
DB01232 DrugBank
EP432695 Patent
Saquinavir Wikipedia
US5196438 Patent
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Registry Numbers Types Sources
127779-20-8 CAS Registry Number ChemIDplus
127779-20-8 CAS Registry Number KEGG DRUG
5469491 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
21135186 PubMed citation Europe PMC
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21819804 PubMed citation Europe PMC
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22104402 PubMed citation Europe PMC
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22159894 PubMed citation Europe PMC
Last Modified
24 February 2016