| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280907
Max Phase: Preclinical
Molecular Formula: C19H23NO3S2
Molecular Weight: 377.53
Associated Items:
Representations
Canonical SMILES: OCCSC(SCCO)c1ccc2c(c1)CCC(c1cccnc1)O2
Standard InChI: InChI=1S/C19H23NO3S2/c21-8-10-24-19(25-11-9-22)15-4-6-17-14(12-15)3-5-18(23-17)16-2-1-7-20-13-16/h1-2,4,6-7,12-13,18-19,21-22H,3,5,8-11H2
Standard InChI Key: OJCVELZBBAMXPZ-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: 377.53 | Molecular Weight (Monoisotopic): 377.1119 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.22 |
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):