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2-(4-chlorophenyl)-8-methoxyquinazolin-4(3H)-one ID: ALA3098936
Chembl Id: CHEMBL3098936
PubChem CID: 136227775
Max Phase: Preclinical
Molecular Formula: C15H11ClN2O2
Molecular Weight: 286.72
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
Standard InChI: InChI=1S/C15H11ClN2O2/c1-20-12-4-2-3-11-13(12)17-14(18-15(11)19)9-5-7-10(16)8-6-9/h2-8H,1H3,(H,17,18,19)
Standard InChI Key: LQPOBZQTJQYWPQ-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: 286.72Molecular Weight (Monoisotopic): 286.0509AlogP: 3.25#Rotatable Bonds: 2Polar Surface Area: 54.98Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.10CX Basic pKa: 2.64CX LogP: 3.07CX LogD: 3.00Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.79Np Likeness Score: -0.95
References 1. Nathubhai A, Wood PJ, Lloyd MD, Thompson AS, Threadgill MD.. (2013) Design and Discovery of 2-Arylquinazolin-4-ones as Potent and Selective Inhibitors of Tankyrases., 4 (12): [PMID:24900625 ] [10.1021/ml400260b ] 2. Nathubhai A, Haikarainen T, Hayward PC, Muñoz-Descalzo S, Thompson AS, Lloyd MD, Lehtiö L, Threadgill MD.. (2016) Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases., 118 [PMID:27163581 ] [10.1016/j.ejmech.2016.04.041 ]