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3-(4-fluorophenyl)-5-methoxy-1,3,4-oxadiazol-2(3H)-one ID: ALA4564841
Chembl Id: CHEMBL4564841
PubChem CID: 85555097
Max Phase: Preclinical
Molecular Formula: C9H7FN2O3
Molecular Weight: 210.16
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1nn(-c2ccc(F)cc2)c(=O)o1
Standard InChI: InChI=1S/C9H7FN2O3/c1-14-8-11-12(9(13)15-8)7-4-2-6(10)3-5-7/h2-5H,1H3
Standard InChI Key: HMXNKQYIZKJTOG-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 210.16Molecular Weight (Monoisotopic): 210.0441AlogP: 0.97#Rotatable Bonds: 2Polar Surface Area: 57.26Molecular Species: ┄HBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.42CX LogD: 2.42Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.74Np Likeness Score: -1.47
References 1. Ahonen TJ, Savinainen JR, Yli-Kauhaluoma J, Kalso E, Laitinen JT, Moreira VM.. (2018) Discovery of 12-Thiazole Abietanes as Selective Inhibitors of the Human Metabolic Serine Hydrolase hABHD16A., 9 (12): [PMID:30613338 ] [10.1021/acsmedchemlett.8b00442 ]