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2-(4-fluorophenyl)-8-methylquinazolin-4(3H)-one ID: ALA3098938
Chembl Id: CHEMBL3098938
PubChem CID: 136215773
Max Phase: Preclinical
Molecular Formula: C15H11FN2O
Molecular Weight: 254.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
Standard InChI: InChI=1S/C15H11FN2O/c1-9-3-2-4-12-13(9)17-14(18-15(12)19)10-5-7-11(16)8-6-10/h2-8H,1H3,(H,17,18,19)
Standard InChI Key: ZUBOEZVHUJULCK-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: 254.26Molecular Weight (Monoisotopic): 254.0855AlogP: 3.04#Rotatable Bonds: 1Polar Surface Area: 45.75Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.12CX Basic pKa: 4.65CX LogP: 3.28CX LogD: 3.22Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.73Np Likeness Score: -1.35
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 ]