e-Drug3D

1268

SAQUINAVIR

DISCONTINUED

INN
SAQUINAVIR

cas 127779-20-8

CLASS

ANTIINFECTIVES
ANTIVIRAL
HIV PROTEASE INHIBITORS

ROUTE (list)

ORAL

ATC code

J05AE01

PK parameters

F 4 PERCENT
VD 700 LITER (12 MILLIGRAM)
Cl 74.1 LITER / HOUR (65 KILOGRAM)
PPB 98 PERCENT
t1/2 7 HOUR

Solubility

2.22 MILLIGRAM PER MILLILITER

Target

TARGET HIV-1 PROTEASE (IC50= 37 NANOMOLAR)

PDB
3D1Y (CRYSTAL STRUCTURE OF HIV-1 MUTANT I54V AND INHIBITOR SAQUINA)

Ligand code = ROC (link to the list of PDB complexes)

Download experimental 3D coordinates of ROC with added hydrogens

DrugCentral

Pol polyprotein UNIPROT Q72874 pol

Download SDF file

(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

Formula:
C38H50N6O5

Calculated chemical properties:

MW 670.84
NB_atoms 49
XLogP 3.09
PSA 144.777
NB_HD 6
NB_HA 11
fsp3 0.50
Lipinski(0=no;1=yes) 0

FDA
NDA 020628 (label) INN (SAQUINAVIR MESYLATE) INVIRASE (HOFFMANN LA ROCHE) APPROVAL= AP YEAR= 1995 DISCONTINUED
NDA 020828 (label) INN (SAQUINAVIR) FORTOVASE (HOFFMANN LA ROCHE) APPROVAL= AP YEAR= 1997 DISCONTINUED
NDA 021785 (label) INN (SAQUINAVIR MESYLATE) INVIRASE (HOFFMANN-LA ROCHE) APPROVAL= AP YEAR= 2004 DISCONTINUED