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
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
Search Google for chemicals with the same backbone QWAXKHKRTORLEM
Search PubMed clinical trials saquinavir
Search PubMed titles saquinavir
Search PubMed titles/abstracts saquinavir
Search UniChem for chemical match using the InChIKey QWAXKHKRTORLEM-UGJKXSETSA-N
Search UniChem for chemicals with the same backbone QWAXKHKRTORLEM
Wikipedia Saquinavir
Comments
Saquinavir is an antiretroviral drug. It is on the World Health Organization's List of Essential Medicines (link to 2015 list)