Molecule ID: 25920884

IUPAC Name: 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea

Description: The molecule is a member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyrrolopyridine, an aromatic ether, a primary amino compound and a member of phenylureas.

SMILES: NCc1ccc(-c2cnc3[nH]cc(-c4cccc(N=C(O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1

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

InChI: InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 5.5