| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648950
Max Phase: Preclinical
Molecular Formula: C30H20N2O3
Molecular Weight: 456.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12
Standard InChI: InChI=1S/C30H20N2O3/c33-30(31-21-14-16-23(17-15-21)34-22-9-2-1-3-10-22)25-19-27(32-26-12-6-5-11-24(25)26)29-18-20-8-4-7-13-28(20)35-29/h1-19H,(H,31,33)
Standard InChI Key: PMOAWVDBIFQZEW-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: 456.50 | Molecular Weight (Monoisotopic): 456.1474 | AlogP: 7.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 6 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.98 |
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):