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(E)-3-((2-(4-(Dimethylamino)benzoyl)hydrazono)methyl)-N-hydroxybenzamide
ID: ALA3765502
Chembl Id: CHEMBL3765502
PubChem CID: 122601010
Max Phase: Preclinical
Molecular Formula: C17H18N4O3
Molecular Weight: 326.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)NO)c2)cc1
Standard InChI: InChI=1S/C17H18N4O3/c1-21(2)15-8-6-13(7-9-15)16(22)19-18-11-12-4-3-5-14(10-12)17(23)20-24/h3-11,24H,1-2H3,(H,19,22)(H,20,23)/b18-11+
Standard InChI Key: GGOMUUCAQVUHPY-WOJGMQOQSA-N
Associated Targets(Human)
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: 326.36 | Molecular Weight (Monoisotopic): 326.1379 | AlogP: 1.64 | #Rotatable Bonds: 5 |
Polar Surface Area: 94.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.02 | CX Basic pKa: 3.29 | CX LogP: 1.92 | CX LogD: 1.91 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
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] |