Molecule ID: 16124774

IUPAC Name: 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-methylphenyl)urea

Description: The molecule is a member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of indazoles, a ring assembly, an aromatic amine and a member of phenylureas.

SMILES: Cc1ccccc1N=C(O)Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1

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

InChI: InChI=1S/C21H19N5O/c1-13-5-2-3-7-17(13)24-21(27)23-15-11-9-14(10-12-15)16-6-4-8-18-19(16)20(22)26-25-18/h2-12H,1H3,(H3,22,25,26)(H2,23,24,27)

Molecular Properties:
- Polar Surface Area: 95.8 Ų
- LogP: 3.8