| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290229
Max Phase: Preclinical
Molecular Formula: C18H16OS2
Molecular Weight: 312.46
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2cc3cc(C4SCCCS4)ccc3o2)cc1
Standard InChI: InChI=1S/C18H16OS2/c1-2-5-13(6-3-1)17-12-15-11-14(7-8-16(15)19-17)18-20-9-4-10-21-18/h1-3,5-8,11-12,18H,4,9-10H2
Standard InChI Key: FEKMZRDXPRNJHF-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: 312.46 | Molecular Weight (Monoisotopic): 312.0643 | AlogP: 5.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.39 |
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):