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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
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 339.40 | Molecular Weight (Monoisotopic): 339.1583 | AlogP: 2.65 | #Rotatable Bonds: 5 |
Polar Surface Area: 62.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 3.26 | CX LogP: 3.30 | CX LogD: 3.30 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np 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] |