| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262470
Max Phase: Preclinical
Molecular Formula: C13H12N2O4S2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(N)=O
Standard InChI: InChI=1S/C13H12N2O4S2/c1-18-9-4-7(2-3-8(9)19-6-11(14)16)5-10-12(17)15-13(20)21-10/h2-5H,6H2,1H3,(H2,14,16)(H,15,17,20)/b10-5-
Standard InChI Key: CNXJLIFAKPFEQS-YHYXMXQVSA-N
Associated Targets(non-human)
Aldose reductase 1045 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 324.38 | Molecular Weight (Monoisotopic): 324.0238 | AlogP: 1.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.65 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 1.10 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -1.54 |
References
| 1. Maccari R, Vitale RM, Ottanà R, Rocchiccioli M, Marrazzo A, Cardile V, Graziano AC, Amodeo P, Mura U, Del Corso A.. (2014) Structure-activity relationships and molecular modelling of new 5-arylidene-4-thiazolidinone derivatives as aldose reductase inhibitors and potential anti-inflammatory agents., 81 [PMID:24819954] [10.1016/j.ejmech.2014.05.003] |
Source
Source(1):