e-Drug3D

2079

NIRMATRELVIR

INN
NIRMATRELVIR

cas 2628280-40-8

CLASS

ANTIINFECTIVES
ANTIVIRAL
SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS 2 (SARS-COV-2) MAIN PROTEASE (MPRO: ALSO REFERRED TO AS 3CLPRO OR NSP5 PROTEASE) INHIBITOR

ROUTE (list)

ORAL

ATC code

J05AE30

PK parameters

Tmax 3 HOUR
VD 104.7 LITER
Cl 8.99 LITER / HOUR
PPB 69 PERCENT
t1/2 6.05 HOUR

Target

TARGET SARS-COV-2 MAIN PROTEASE MPRO

PDB
7SI9 (ROOM TEMPERATURE X-RAY STRUCTURE OF SARS-COV-2 MAIN PROTEASE (MPRO) IN COMPLEX WITH PF-07321332)

Ligand code = 4WI (link to the list of PDB complexes)

Download experimental 3D coordinates of 4WI with added hydrogens

DrugCentral

Replicase polyprotein 1ab rep UNIPROT P0DTD1

Download SDF file

3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)- (ACI)

Formula:
C23H32F3N5O4

Calculated chemical properties:

MW 499.54
NB_atoms 35
XLogP 1.10
PSA 117.367
NB_HD 3
NB_HA 9
fsp3 0.78
Lipinski(0=no;1=yes) 1

FDA
NDA 217188 (label) INN (NIRMATRELVIR ; RITONAVIR) PAXLOVID COPACKAGED (PFIZER) APPROVAL= AP YEAR= 2023 NEWMOLECULARENTITY