Molecule ID: 92135951

IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea

Description: The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has a role as a tyrosine kinase inhibitor and a Wnt signalling inhibitor. It is a member of phenylureas, a pyrazolopyrimidine, an aromatic ether, a member of isoxazoles and a member of monofluorobenzenes.

SMILES: CC(C)(C)c1cc(=NC(O)=Nc2ccc(Oc3ncnc4n[nH]cc34)c(F)c2)[nH]o1

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

InChI: InChI=1S/C19H18FN7O3/c1-19(2,3)14-7-15(27-30-14)25-18(28)24-10-4-5-13(12(20)6-10)29-17-11-8-23-26-16(11)21-9-22-17/h4-9H,1-3H3,(H,21,22,23,26)(H2,24,25,27,28)

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 3.2