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N1-(2-aminophenyl)-N8-hydroxyoctanediamide ID: ALA4282111
Chembl Id: CHEMBL4282111
PubChem CID: 85697255
Max Phase: Preclinical
Molecular Formula: C14H21N3O3
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NO
Standard InChI: InChI=1S/C14H21N3O3/c15-11-7-5-6-8-12(11)16-13(18)9-3-1-2-4-10-14(19)17-20/h5-8,20H,1-4,9-10,15H2,(H,16,18)(H,17,19)
Standard InChI Key: AENKNAKODODQJV-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: 279.34Molecular Weight (Monoisotopic): 279.1583AlogP: 2.05#Rotatable Bonds: 8Polar Surface Area: 104.45Molecular Species: NEUTRALHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.91CX Basic pKa: 3.45CX LogP: 1.18CX LogD: 1.16Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.25Np Likeness Score: -0.47
References 1. Adhikari N, Amin SA, Trivedi P, Jha T, Ghosh B.. (2018) HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches., 157 [PMID:30179749 ] [10.1016/j.ejmech.2018.08.081 ] 2. Sarkar R, Banerjee S, Amin SA, Adhikari N, Jha T.. (2020) Histone deacetylase 3 (HDAC3) inhibitors as anticancer agents: A review., 192 [PMID:32163814 ] [10.1016/j.ejmech.2020.112171 ]