e-Drug3D

1837

ENASIDENIB

INN
ENASIDENIB

cas 1446502-11-9

CLASS

ANTINEOPLASTIC
TREATMENT OF ACUTE MYELOID LEUKEMIA (AML) WITH AN ISOCITRATE DEHYDROGENASE-2 (IDH2) MUTATION
ISOCITRATE DEHYDROGENASE-2 (IDH2) INHIBITOR

ROUTE (list)

ORAL

ATC code

L01XM01

PK parameters

F 57 PERCENT
Tmax 4 HOUR
Cmax 27.4 MICROMOLAR
VD 55.8 LITER
Cl 0.74 LITER / HOUR
PPB 98.5 PERCENT
t1/2 137 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER (LESS THAN 74 MCG/ML)

Target

TARGET ISOCITRATE DEHYDROGENASE-2 (IDH2)

PDB
5I96 (CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL ISOCITRATE DEHYDROGENASE (IDH2) R140Q MUTANT HOMODIMER IN COMPLEX WITH AG-221 (ENASIDENIB) INHIBITOR.)

Ligand code = 69Q (link to the list of PDB complexes)

Download experimental 3D coordinates of 69Q with added hydrogens

DrugCentral

Isocitrate dehydrogenase NADP, mitochondrial UNIPROT P48735 IDH2

Download SDF file

2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-

Formula:
C19H17F6N7O

Calculated chemical properties:

MW 473.40
NB_atoms 33
XLogP 4.29
PSA 92.186
NB_HD 3
NB_HA 8
fsp3 0.32
Lipinski(0=no;1=yes) 1

FDA
NDA 209606 (label) INN (ENASIDENIB MESYLATE) IDHIFA (BRISTOL MYERS SQUIBB) APPROVAL= AP YEAR= 2017 NEWMOLECULARENTITY