saquinavir

Ligand id: 4813

Name: saquinavir

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 166.75
Molecular weight 670.38
XLogP 6.48
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1995))
IUPAC Name
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
International Nonproprietary Names
INN number INN
7098 saquinavir
Synonyms
Fortovase® | Invirase® | saquinavir mesilate
Comments
Saquinavir is an antiretroviral drug. It is on the World Health Organization's List of Essential Medicines (link to 2015 list)
Database Links
CAS Registry No. 127779-20-8 (source: Scifinder)
ChEMBL Ligand CHEMBL114
DrugBank Ligand DB01232
GtoPdb PubChem SID 178101515
PubChem CID 441243
RCSB PDB Ligand ROC
Search Google for chemical match using the InChIKey QWAXKHKRTORLEM-UGJKXSETSA-N
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Search UniChem for chemical match using the InChIKey QWAXKHKRTORLEM-UGJKXSETSA-N
Search UniChem for chemicals with the same backbone QWAXKHKRTORLEM
Wikipedia Saquinavir