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(E)-5-chloro-N-(3-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)-2-methoxybenzamide ID: ALA4087230
Chembl Id: CHEMBL4087230
PubChem CID: 137642692
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O4
Molecular Weight: 374.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(Cl)cc1C(=O)NCCc1cccc(/C=C/C(=O)NO)c1
Standard InChI: InChI=1S/C19H19ClN2O4/c1-26-17-7-6-15(20)12-16(17)19(24)21-10-9-14-4-2-3-13(11-14)5-8-18(23)22-25/h2-8,11-12,25H,9-10H2,1H3,(H,21,24)(H,22,23)/b8-5+
Standard InChI Key: LOVHHLJYFXKEHO-VMPITWQZSA-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: 374.82Molecular Weight (Monoisotopic): 374.1033AlogP: 2.84#Rotatable Bonds: 7Polar Surface Area: 87.66Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.56CX Basic pKa: ┄CX LogP: 2.86CX LogD: 2.86Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.39Np Likeness Score: -0.61
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 ]
