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5-chloro-N-(4-(3-(hydroxyamino)-3-oxopropyl)phenethyl)-2-methoxy-benzamide ID: ALA4089964
Chembl Id: CHEMBL4089964
PubChem CID: 137642159
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O4
Molecular Weight: 376.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(CCC(=O)NO)cc1
Standard InChI: InChI=1S/C19H21ClN2O4/c1-26-17-8-7-15(20)12-16(17)19(24)21-11-10-14-4-2-13(3-5-14)6-9-18(23)22-25/h2-5,7-8,12,25H,6,9-11H2,1H3,(H,21,24)(H,22,23)
Standard InChI Key: HSKUIHSQSDKRRQ-UHFFFAOYSA-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: 376.84Molecular Weight (Monoisotopic): 376.1190AlogP: 2.76#Rotatable Bonds: 8Polar Surface Area: 87.66Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.90CX Basic pKa: ┄CX LogP: 2.78CX LogD: 2.77Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.49Np Likeness Score: -0.83
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 ]
