e-Drug3D

2186

ENSITRELVIR

INN
ENSITRELVIR

cas 2647530-73-0

CLASS

ANTIINFECTIVES
INHIBITOR OF SARS-COV2 MAIN PROTEASE
POST-EXPOSURE PROPHYLAXIS OF CORONAVIRUS DISEASE 2019 (COVID-19)

ROUTE (list)

ORAL

ATC code

J05AE16

PK parameters

Tmax 2.5 HOUR
VD 16.7 LITER
Cl 0.316 LITER / HOUR
PPB 98.2 PERCENT
t1/2 45.15 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER

Target

TARGET SARS-COV2 MAIN PROTEASE

PDB
8DZ0 (CRYSTAL STRUCTURE OF SARS-COV-2 MAIN PROTEASE IN COMPLEX WITH ENSITRELVIR)

Ligand code = 7YY (link to the list of PDB complexes)

Download experimental 3D coordinates of 7YY with added hydrogens

DrugCentral

Replicase polyprotein 1ab UNIPROT P0DTD1 R1AB_SARS2

Download SDF file

1,3,5-Triazine-2,4(1H,3H)-dione, 6-[(6-chloro-2-methyl-2H-indazol-5-yl)imino]dihydro-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-

Formula:
C22H17ClF3N9O2

Calculated chemical properties:

MW 531.90
NB_atoms 37
XLogP 2.33
PSA 95.8
NB_HD 1
NB_HA 11
fsp3 0.18
Lipinski(0=no;1=yes) 0

FDA
NDA 220442 (label) INN (ENSITRELVIR) XOCOVA (SHIONOGI) APPROVAL= AP YEAR= 2026 NEWMOLECULARENTITY