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(E)-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)quinolone-6-carboxamide ID: ALA4069152
Chembl Id: CHEMBL4069152
PubChem CID: 137634010
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(/C=C/c1ccc(CCNC(=O)c2ccc3ncccc3c2)cc1)NO
Standard InChI: InChI=1S/C21H19N3O3/c25-20(24-27)10-7-15-3-5-16(6-4-15)11-13-23-21(26)18-8-9-19-17(14-18)2-1-12-22-19/h1-10,12,14,27H,11,13H2,(H,23,26)(H,24,25)/b10-7+
Standard InChI Key: UULAYBQOKXFTRE-JXMROGBWSA-N
Associated Targets(Human) Associated Targets(non-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: 361.40Molecular Weight (Monoisotopic): 361.1426AlogP: 2.73#Rotatable Bonds: 6Polar Surface Area: 91.32Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.56CX Basic pKa: 4.02CX LogP: 2.57CX LogD: 2.57Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.36Np Likeness Score: -0.74
References 1. Yuan Z, Sun Q, Li D, Miao S, Chen S, Song L, Gao C, Chen Y, Tan C, Jiang Y.. (2017) Design, synthesis and anticancer potential of NSC-319745 hydroxamic acid derivatives as DNMT and HDAC inhibitors., 134 [PMID:28419930 ] [10.1016/j.ejmech.2017.04.017 ]
