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1-(6-(3-chlorobenzyloxy)quinazolin-7-yl)-3-(naphthalen-1-yl)urea ID: ALA3634101
Chembl Id: CHEMBL3634101
PubChem CID: 92045057
Max Phase: Preclinical
Molecular Formula: C26H19ClN4O2
Molecular Weight: 454.92
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1cc2ncncc2cc1OCc1cccc(Cl)c1)Nc1cccc2ccccc12
Standard InChI: InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
Standard InChI Key: CIGZUVLALLRNKR-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 454.92Molecular Weight (Monoisotopic): 454.1197AlogP: 6.66#Rotatable Bonds: 5Polar Surface Area: 76.14Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.41CX Basic pKa: 2.35CX LogP: 5.73CX LogD: 5.73Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.31Np Likeness Score: -1.44
References 1. Elkamhawy A, Viswanath AN, Pae AN, Kim HY, Heo JC, Park WK, Lee CO, Yang H, Kim KH, Nam DH, Seol HJ, Cho H, Roh EJ.. (2015) Discovery of potent and selective cytotoxic activity of new quinazoline-ureas against TMZ-resistant glioblastoma multiforme (GBM)., 103 [PMID:26355532 ] [10.1016/j.ejmech.2015.08.001 ]
