ID: ALA3763288
Chembl Id: CHEMBL3763288
PubChem CID: 127026836
Max Phase: Preclinical
Molecular Formula: C18H19N3O3
Molecular Weight: 325.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cccc(/C=N/NC(=O)c2ccc(N(C)C)cc2)c1
Standard InChI: InChI=1S/C18H19N3O3/c1-21(2)16-9-7-14(8-10-16)17(22)20-19-12-13-5-4-6-15(11-13)18(23)24-3/h4-12H,1-3H3,(H,20,22)/b19-12+
Standard InChI Key: BPXXGXBJIDEETL-XDHOZWIPSA-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: 325.37 | Molecular Weight (Monoisotopic): 325.1426 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.77 | CX Basic pKa: 3.29 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.45 |
| 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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