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2-(2-Fluorophenyl)-1H-quinolin-4-one ID: ALA3933587
Chembl Id: CHEMBL3933587
PubChem CID: 10060152
Max Phase: Preclinical
Molecular Formula: C15H10FNO
Molecular Weight: 239.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=c1cc(-c2ccccc2F)[nH]c2ccccc12
Standard InChI: InChI=1S/C15H10FNO/c16-12-7-3-1-5-10(12)14-9-15(18)11-6-2-4-8-13(11)17-14/h1-9H,(H,17,18)
Standard InChI Key: LNENHPONIUQUNL-UHFFFAOYSA-N
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: 239.25Molecular Weight (Monoisotopic): 239.0746AlogP: 3.33#Rotatable Bonds: 1Polar Surface Area: 32.86Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.83CX Basic pKa: ┄CX LogP: 3.39CX LogD: 3.39Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.69Np Likeness Score: -0.48
References 1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK.. (2016) In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin., 59 (23): [PMID:27933947 ] [10.1021/acs.jmedchem.6b01517 ]