| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262472
Max Phase: Preclinical
Molecular Formula: C14H12N2O6S
Molecular Weight: 336.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
Standard InChI: InChI=1S/C14H12N2O6S/c15-11(17)7-22-9-3-1-8(2-4-9)5-10-13(20)16(6-12(18)19)14(21)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-
Standard InChI Key: LLBITPNSTOVFFO-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: 336.33 | Molecular Weight (Monoisotopic): 336.0416 | AlogP: 0.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.00 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.23 | CX Basic pKa: | CX LogP: 0.06 | CX LogD: -3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.63 |
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):