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3-(Decyloxy)-N-hydroxybenzamide ID: ALA4167496
Chembl Id: CHEMBL4167496
PubChem CID: 145953398
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCOc1cccc(C(=O)NO)c1
Standard InChI: InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-13-21-16-12-10-11-15(14-16)17(19)18-20/h10-12,14,20H,2-9,13H2,1H3,(H,18,19)
Standard InChI Key: LCUTVJMKZFFLNR-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 293.41Molecular Weight (Monoisotopic): 293.1991AlogP: 4.33#Rotatable Bonds: 11Polar Surface Area: 58.56Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.99CX Basic pKa: ┄CX LogP: 4.65CX LogD: 4.64Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.36Np Likeness Score: -0.63
References 1. Yang K, Nong K, Gu Q, Dong J, Wang J.. (2018) Discovery of N-hydroxy-3-alkoxybenzamides as direct acid sphingomyelinase inhibitors using a ligand-based pharmacophore model., 151 [PMID:29649738 ] [10.1016/j.ejmech.2018.03.065 ]