e-Drug3D

2159

DEFACTINIB

INN
DEFACTINIB

cas 1073154-85-4

CLASS

ANTINEOPLASTIC
FAK AND PROLINE-RICH TYROSINE KINASE-2 (PYK2) KINASE INHIBITOR
TREATMENT OF OVARIAN CANCER

ROUTE (list)

ORAL

ATC code

PK parameters

Tmax 4 HOUR
VD 1560 LITER
Cl 69 LITER / HOUR
PPB 90 PERCENT
t1/2 9 HOUR

Solubility

INSOLUBLE IN WATER

Target

TARGET FAK
PYK2

PDB
5MAH (CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR)

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

Download experimental 3D coordinates of 7KD with added hydrogens

DrugCentral

Download SDF file

Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]- (ACI)

Formula:
C20H21F3N8O3S

Calculated chemical properties:

MW 510.52
NB_atoms 35
XLogP 2.40
PSA 126.599
NB_HD 3
NB_HA 11
fsp3 0.25
Lipinski(0=no;1=yes) 0

FDA
NDA 219616 (pdf not found) INN (AVUTOMETINIB POTASSIUM ; DEFACTINIB HYDROCHLORIDE) AVMAPKI FAKZYNJA CO-PACK COPACKAGED (VERASTEM INC) APPROVAL= AP YEAR= 2025 NEWMOLECULARENTITY