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N-Hydroxy-3-((4-(5-phenethyl-1,2,4-oxadiazol-3-yl)benzyl)oxy)benzamide ID: ALA4449978
Chembl Id: CHEMBL4449978
PubChem CID: 155521415
Max Phase: Preclinical
Molecular Formula: C24H21N3O4
Molecular Weight: 415.45
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NO)c1cccc(OCc2ccc(-c3noc(CCc4ccccc4)n3)cc2)c1
Standard InChI: InChI=1S/C24H21N3O4/c28-24(26-29)20-7-4-8-21(15-20)30-16-18-9-12-19(13-10-18)23-25-22(31-27-23)14-11-17-5-2-1-3-6-17/h1-10,12-13,15,29H,11,14,16H2,(H,26,28)
Standard InChI Key: OKHWOXDDPKURRY-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: 415.45Molecular Weight (Monoisotopic): 415.1532AlogP: 4.22#Rotatable Bonds: 8Polar Surface Area: 97.48Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.99CX Basic pKa: ┄CX LogP: 4.76CX LogD: 4.75Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.33Np Likeness Score: -1.43
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 ]