| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648217
Max Phase: Preclinical
Molecular Formula: C31H26N2O5S
Molecular Weight: 538.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12
Standard InChI: InChI=1S/C31H26N2O5S/c1-18-9-11-19(12-10-18)23-17-39-30(28(23)31(35)38-4)33-29(34)22-16-25(32-24-8-6-5-7-21(22)24)20-13-14-26(36-2)27(15-20)37-3/h5-17H,1-4H3,(H,33,34)
Standard InChI Key: TZXBAXACWNPSEZ-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: 538.63 | Molecular Weight (Monoisotopic): 538.1562 | AlogP: 6.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 1.06 | CX LogP: 7.70 | CX LogD: 7.70 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -1.22 |
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):