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3-((5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)-N-hydroxy-4-methoxybenzamide ID: ALA4549543
Chembl Id: CHEMBL4549543
PubChem CID: 155550323
Max Phase: Preclinical
Molecular Formula: C17H14ClN3O5
Molecular Weight: 375.77
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(=O)NO)cc1OCc1noc(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C17H14ClN3O5/c1-24-13-7-4-11(16(22)20-23)8-14(13)25-9-15-19-17(26-21-15)10-2-5-12(18)6-3-10/h2-8,23H,9H2,1H3,(H,20,22)
Standard InChI Key: KNBFTVXHYRLTNI-UHFFFAOYSA-N
Associated Targets(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: 375.77Molecular Weight (Monoisotopic): 375.0622AlogP: 3.10#Rotatable Bonds: 6Polar Surface Area: 106.71Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.20CX Basic pKa: ┄CX LogP: 2.87CX LogD: 2.86Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.50Np Likeness Score: -1.52
References 1. Yang K, Yu J, Nong K, Wang Y, Niu A, Chen W, Dong J, Wang J.. (2020) Discovery of Potent, Selective, and Direct Acid Sphingomyelinase Inhibitors with Antidepressant Activity., 63 (3): [PMID:31944697 ] [10.1021/acs.jmedchem.9b00739 ]