| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175687
Max Phase: Preclinical
Molecular Formula: C25H18N2O4S
Molecular Weight: 442.50
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccc(-c2ccccc2C#N)cc1
Standard InChI: InChI=1S/C25H18N2O4S/c1-30-22-12-17(13-23-24(28)27-25(29)32-23)8-11-21(22)31-15-16-6-9-18(10-7-16)20-5-3-2-4-19(20)14-26/h2-13H,15H2,1H3,(H,27,28,29)/b23-13-
Standard InChI Key: ODVYMLPRZOUCHK-QRVIBDJDSA-N
Associated Targets(non-human)
3T3-L1 3664 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: 442.50 | Molecular Weight (Monoisotopic): 442.0987 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.42 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.03 |
References
| 1. Madrigal-Angulo JL, Ménez-Guerrero C, Estrada-Soto S, Ramírez-Espinosa JJ, Almanza-Pérez JC, León-Rivera I, Hernández-Núñez E, Aguirre-Vidal Y, Flores-León CD, Aguayo-Ortíz R, Navarrete-Vazquez G.. (2022) Synthesis, in vitro, in silico and in vivo hypoglycemic and lipid-lowering effects of 4-benzyloxy-5-benzylidene-1,3-thiazolidine-2,4-diones mediated by dual PPAR α/γ modulation., 70 [PMID:35598791] [10.1016/j.bmcl.2022.128804] |
Source
Source(1):