Molecule ID: 49830468

IUPAC Name: N-[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]-2-(dimethylamino)acetamide

Description: The molecule is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of indazoles, a member of triazoles, a secondary carboxamide, a tertiary amino compound and a member of benzenes.

SMILES: CN(C)CC(O)=Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12

SELFIES: [C][N][Branch1][C][C][C][C][Branch1][C][O][=N][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C]

InChI: InChI=1S/C20H21N7O/c1-26(2)13-19(28)21-20-16-10-15(8-9-17(16)22-24-20)18-12-27(25-23-18)11-14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H2,21,22,24,28)

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: 2.2