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3-([1,1'-Biphenyl]-4-ylmethoxy)-N-hydroxy-4-methoxybenzamide ID: ALA4446879
Chembl Id: CHEMBL4446879
PubChem CID: 155518481
Max Phase: Preclinical
Molecular Formula: C21H19NO4
Molecular Weight: 349.39
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(=O)NO)cc1OCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H19NO4/c1-25-19-12-11-18(21(23)22-24)13-20(19)26-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,22,23)
Standard InChI Key: VOOFPWNMQDRDOE-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: 349.39Molecular Weight (Monoisotopic): 349.1314AlogP: 4.06#Rotatable Bonds: 6Polar Surface Area: 67.79Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.20CX Basic pKa: ┄CX LogP: 3.88CX LogD: 3.87Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: -0.55
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 ]