Molecule ID: 49830258

IUPAC Name: 2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine

Description: The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has a role as an antineoplastic agent. It is a member of quinazolines, a member of benzimidazoles, a secondary amino compound, an aromatic amine, an aromatic ether and a primary amino compound.

SMILES: COc1cccc2c(=NCc3ccccc3)[nH]c(-n3c(=N)[nH]c4ccccc43)nc12

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

InChI: InChI=1S/C23H20N6O/c1-30-19-13-7-10-16-20(19)27-23(28-21(16)25-14-15-8-3-2-4-9-15)29-18-12-6-5-11-17(18)26-22(29)24/h2-13H,14H2,1H3,(H2,24,26)(H,25,27,28)

Molecular Properties:
- Polar Surface Area: 90.9 Ų
- LogP: 4.5