e-Drug3D

1816

GRAZOPREVIR

INN
GRAZOPREVIR

cas 1350514-68-9

CLASS

ANTIINFECTIVES
HEPATITIS C VIRUS (HCV) NS3/4A PROTEASE INHIBITOR

ROUTE (list)

ORAL

ATC code

J05AP54
J05AP11

PK parameters

Tmax 2 HOUR
VD 1250 LITER
PPB 98.8 PERCENT
t1/2 31 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER

Target

TARGET NS3/4A PROTEASE

PDB
3SUF (CRYSTAL STRUCTURE OF NS3, 4A PROTEASE VARIANT D168A IN COMPLEX WITH MK-5172)

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

Download experimental 3D coordinates of SUE with added hydrogens

DrugCentral

Genome polyprotein UNIPROT P26663

Genome polyprotein UNIPROT P27958

Download SDF file

Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1->2)-ether, (1R,2S)-

Formula:
C38H50N6O9S

Calculated chemical properties:

MW 766.91
NB_atoms 54
XLogP 3.30
PSA 176.865
NB_HD 3
NB_HA 15
fsp3 0.63
Lipinski(0=no;1=yes) 0

FDA
NDA 208261 (label) INN (ELBASVIR ; GRAZOPREVIR) ZEPATIER (MSD SUB MERCK) APPROVAL= AP YEAR= 2016