| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649176
Max Phase: Preclinical
Molecular Formula: C24H18FN3O5
Molecular Weight: 447.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
Standard InChI: InChI=1S/C24H18FN3O5/c1-32-22-10-7-14(11-23(22)33-2)20-13-17(16-5-3-4-6-19(16)27-20)24(29)26-15-8-9-18(25)21(12-15)28(30)31/h3-13H,1-2H3,(H,26,29)
Standard InChI Key: GPSPPJYNKDXLGN-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: 447.42 | Molecular Weight (Monoisotopic): 447.1230 | AlogP: 5.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 1.09 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.61 |
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):