ID: ALA3765039
Chembl Id: CHEMBL3765039
PubChem CID: 127025645
Max Phase: Preclinical
Molecular Formula: C19H21N3O3
Molecular Weight: 339.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(/C=N/N(C)C(=O)c2ccc(N(C)C)cc2)cc1
Standard InChI: InChI=1S/C19H21N3O3/c1-21(2)17-11-9-15(10-12-17)18(23)22(3)20-13-14-5-7-16(8-6-14)19(24)25-4/h5-13H,1-4H3/b20-13+
Standard InChI Key: BQSXABGGWNLMJF-DEDYPNTBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: -0.85 |
| 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] |
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