ID: ALA3763292
Chembl Id: CHEMBL3763292
PubChem CID: 9579724
Max Phase: Preclinical
Molecular Formula: C17H17N3O3
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C17H17N3O3/c1-20(2)15-9-7-13(8-10-15)16(21)19-18-11-12-3-5-14(6-4-12)17(22)23/h3-11H,1-2H3,(H,19,21)(H,22,23)/b18-11+
Standard InChI Key: KPOHQDBBBVAWAZ-WOJGMQOQSA-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: 311.34 | Molecular Weight (Monoisotopic): 311.1270 | AlogP: 2.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.00 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.04 | CX Basic pKa: 3.20 | CX LogP: 2.33 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.41 |
| 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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