e-Drug3D

1953

LEMBOREXANT

INN
LEMBOREXANT

cas 1369764-02-2

CLASS

NERVOUS SYSTEM
OREXIN RECEPTOR ANTAGONIST
TREATMENT OF INSOMNIA

ROUTE (list)

ORAL

ATC code

N05CJ02

PK parameters

Tmax 2 HOUR
VD 1970 LITER
PPB 94 PERCENT
t1/2 19 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER

Target

TARGET OREXIN-1 RECEPTOR (IC50=6.1 NM)
OREXIN-2 RECEPTOR (IC50=2.6 NM)

PDB
6TOT (CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH LEMBOREXANT)

Download experimental 3D coordinates of NRK with added hydrogens

Orexin receptor type 1 UNIPROT O43613 HCRTR1

Orexin receptor type 2 UNIPROT O43614 HCRTR2

Download SDF file

Cyclopropanecarboxamide, 2-[[(2,4-dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-

Formula:
C22H20F2N4O2

Calculated chemical properties:

MW 410.42
NB_atoms 30
XLogP 3.74
PSA 61.144
NB_HD 1
NB_HA 6
fsp3 0.27
Lipinski(0=no;1=yes) 1

FDA
NDA 212028 (label) INN (LEMBOREXANT) DAYVIGO (EISAI INC) APPROVAL= AP YEAR= 2020