e-Drug3D

2039

BELUMOSUDIL

INN
BELUMOSUDIL

cas 911417-87-3

CLASS

ANTINEOPLASTIC
TREATMENT OF CHRONIC GRAFT-VERSUS-HOST DISEASE (GVHD)
RHO-ASSOCIATED COILED-COIL ROCK KINASE INHIBITOR (ROCK2 IC50= 100 NANOMOLAR
ROCK1 IC50=3 MICROMOLAR)

ROUTE (list)

ORAL

ATC code

L04AA48

PK parameters

F 64 PERCENT
Tmax 1.9 HOUR
VD 184 LITER
Cl 9.83 LITER / HOUR
PPB 99.9 PERCENT
t1/2 19 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER

Target

TARGET ROCK2 KINASE

PDB
7Z39 (STRUCTURE OF BELUMOSUDIL BOUND TO CK2ALPHA)

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

Download experimental 3D coordinates of ICQ with added hydrogens

DrugCentral

Rho-associated protein kinase 1 UNIPROT Q13464 ROCK1

Rho-associated protein kinase 2 UNIPROT O75116 ROCK2

Download SDF file

Acetamide, 2-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)- (9CI, ACI)

Formula:
C26H24N6O2

Calculated chemical properties:

MW 452.51
NB_atoms 34
XLogP 4.82
PSA 94.776
NB_HD 3
NB_HA 8
fsp3 0.15
Lipinski(0=no;1=yes) 1

FDA
NDA 214783 (pdf not found) INN (BELUMOSUDIL MESYLATE) REZUROCK (KADMON PHARMS LLC) APPROVAL= AP YEAR= 2021 NEWMOLECULARENTITY