| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648791
Max Phase: Preclinical
Molecular Formula: C28H30N2O4
Molecular Weight: 458.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)NC34CC5CC(CC(O)(C5)C3)C4)c3ccccc3n2)cc1OC
Standard InChI: InChI=1S/C28H30N2O4/c1-33-24-8-7-19(10-25(24)34-2)23-11-21(20-5-3-4-6-22(20)29-23)26(31)30-27-12-17-9-18(13-27)15-28(32,14-17)16-27/h3-8,10-11,17-18,32H,9,12-16H2,1-2H3,(H,30,31)
Standard InChI Key: USOPBBFYFALLLJ-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: 458.56 | Molecular Weight (Monoisotopic): 458.2206 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.20 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.76 |
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):