Molecule ID: 77050682

IUPAC Name: 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

Description: The molecule is a chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a chloropyridine, a member of pyrazoles and an azaspiro compound.

SMILES: Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCN=C4O)CC3)cc2)cn1

SELFIES: [C][N][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][C][C][N][=C][Ring1][Branch1][O][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][=N]

InChI: InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)

Molecular Properties:
- Polar Surface Area: 63.0 Ų
- LogP: 2.9