Methyl (E)-3-((2-(4-(Dimethylamino)benzoyl)-2-methylhydrazono)methyl)benzoate

ID: ALA3765329

Chembl Id: CHEMBL3765329

PubChem CID: 127025050

Max Phase: Preclinical

Molecular Formula: C19H21N3O3

Molecular Weight: 339.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(/C=N/N(C)C(=O)c2ccc(N(C)C)cc2)c1

Standard InChI:  InChI=1S/C19H21N3O3/c1-21(2)17-10-8-15(9-11-17)18(23)22(3)20-13-14-6-5-7-16(12-14)19(24)25-4/h5-13H,1-4H3/b20-13+

Standard InChI Key:  WBOUWWFEUFJPIJ-DEDYPNTBSA-N

Alternative Forms

  1. Parent:

    ALA3765329

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Associated Targets(non-human)

Hdac3 Histone deacetylase (262 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 339.40Molecular Weight (Monoisotopic): 339.1583AlogP: 2.65#Rotatable Bonds: 5
Polar Surface Area: 62.21Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.26CX LogP: 3.30CX LogD: 3.30
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.48Np Likeness Score: -0.86

References

1. Rodrigues DA, Ferreira-Silva GÀ, Ferreira AC, Fernandes RA, Kwee JK, Sant'Anna CM, Ionta M, Fraga CA..  (2016)  Design, Synthesis, and Pharmacological Evaluation of Novel N-Acylhydrazone Derivatives as Potent Histone Deacetylase 6/8 Dual Inhibitors.,  59  (2): [PMID:26705137] [10.1021/acs.jmedchem.5b01525]

Source