| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280048
Max Phase: Preclinical
Molecular Formula: C20H22O2S2
Molecular Weight: 358.53
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2CCc3cc(C4SCCCS4)ccc3O2)c1
Standard InChI: InChI=1S/C20H22O2S2/c1-21-17-5-2-4-14(13-17)18-8-6-15-12-16(7-9-19(15)22-18)20-23-10-3-11-24-20/h2,4-5,7,9,12-13,18,20H,3,6,8,10-11H2,1H3
Standard InChI Key: ABOCBTAOWKSGEO-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: 358.53 | Molecular Weight (Monoisotopic): 358.1061 | AlogP: 5.63 | #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: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -0.09 |
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):