e-Drug3D

1726

NETUPITANT

INN
NETUPITANT

cas 290297-26-6

CLASS

NERVOUS SYSTEM
A SUBSTANCE P/NEUROKININ 1 (NK1) RECEPTOR ANTAGONIST
PREVENTION OF ACUTE AND DELAYED NAUSE

ROUTE (list)

ORAL

ATC code

PK parameters

Tmax 5 HOUR
VD 1982 LITER
Cl 20.3 LITER / HOUR
PPB 99.5 PERCENT
t1/2 96 HOUR

Solubility

VERY SLIGHTLY SOLUBLE IN WATER

Target

TARGET SUBSTANCE P/NEUROKININ 1 (NK1) RECEPTOR

PDB
6HLP (CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WITH THE SMALL MOLECULE ANTAGONIST NETUPITANT)

Download experimental 3D coordinates of GAW with added hydrogens

Substance-P receptor UNIPROT P25103 TACR1

Download SDF file

Benzeneacetamide, N,alpha,alpha-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-

Formula:
C30H32F6N4O

Calculated chemical properties:

MW 578.60
NB_atoms 41
XLogP 6.79
PSA 36.659
NB_HD 0
NB_HA 5
fsp3 0.40
Lipinski(0=no;1=yes) 0

FDA
NDA 205718 (label) INN (NETUPITANT ; PALONOSETRON HYDROCHLORIDE) AKYNZEO (HELSINN HLTHCARE) APPROVAL= AP YEAR= 2014