| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649637
Max Phase: Preclinical
Molecular Formula: C24H16ClF3N2O2
Molecular Weight: 456.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C24H16ClF3N2O2/c1-32-16-9-6-14(7-10-16)21-13-18(17-4-2-3-5-20(17)29-21)23(31)30-22-12-15(24(26,27)28)8-11-19(22)25/h2-13H,1H3,(H,30,31)
Standard InChI Key: IVSDZZPVWJUVOB-UHFFFAOYSA-N
Associated Targets(Human)
NAD-dependent protein deacetylase sirtuin-6 671 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 456.85 | Molecular Weight (Monoisotopic): 456.0852 | AlogP: 6.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.17 | CX LogP: 6.58 | CX LogD: 6.58 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.72 |
References
| 1. Chen X, Sun W, Huang S, Zhang H, Lin G, Li H, Qiao J, Li L, Yang S.. (2020) Discovery of Potent Small-Molecule SIRT6 Activators: Structure-Activity Relationship and Anti-Pancreatic Ductal Adenocarcinoma Activity., 63 (18): [PMID:32787077] [10.1021/acs.jmedchem.0c01183] |
Source
Source(1):