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

Alternative Forms

Associated Targets(Human)

ABHD16A Tchem Protein BAT5 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Abhd16a Phosphatidylserine lipase ABHD16A (5 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 210.16Molecular Weight (Monoisotopic): 210.0441AlogP: 0.97#Rotatable Bonds: 2
Polar 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: 2.42
Aromatic 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.,  (12): [PMID:30613338] [10.1021/acsmedchemlett.8b00442]

Source