| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283223
Max Phase: Preclinical
Molecular Formula: C21H24O2S2
Molecular Weight: 372.56
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CCc3cc(C4SCCCCS4)ccc3O2)cc1
Standard InChI: InChI=1S/C21H24O2S2/c1-22-18-8-4-15(5-9-18)19-10-6-16-14-17(7-11-20(16)23-19)21-24-12-2-3-13-25-21/h4-5,7-9,11,14,19,21H,2-3,6,10,12-13H2,1H3
Standard InChI Key: IXLLLXKOFOCCGE-UHFFFAOYSA-N
Associated Targets(non-human)
L6 7924 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 372.56 | Molecular Weight (Monoisotopic): 372.1218 | AlogP: 6.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: 0.16 |
References
| 1. Lepechkin-Zilbermintz V, Bareket D, Gonnord V, Steffen A, Morice C, Michaut M, Munder A, Korshin EE, Contreras JM, Cerasi E, Sasson S, Gruzman A.. (2023) Moderately lipophilic 2-(Het)aryl-6-dithioacetals, 2-phenyl-1,4-benzodioxane-6-dithioacetals and 2-phenylbenzofuran-5-dithioacetals: Synthesis and primary evaluation as potential antidiabetic AMPK-activators., 87 [PMID:37167713] [10.1016/j.bmc.2023.117303] |
Source
Source(1):