| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272751
Max Phase: Preclinical
Molecular Formula: C30H42N2O5S2
Molecular Weight: 574.81
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCCSC(SCCNC(=O)OC(C)(C)C)c1ccc2c(c1)CCC(c1ccccc1)O2
Standard InChI: InChI=1S/C30H42N2O5S2/c1-29(2,3)36-27(33)31-16-18-38-26(39-19-17-32-28(34)37-30(4,5)6)23-13-15-25-22(20-23)12-14-24(35-25)21-10-8-7-9-11-21/h7-11,13,15,20,24,26H,12,14,16-19H2,1-6H3,(H,31,33)(H,32,34)
Standard InChI Key: XJLDFYSZQQPCHA-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: 574.81 | Molecular Weight (Monoisotopic): 574.2535 | AlogP: 7.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 6.71 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.02 |
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):