| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262463
Max Phase: Preclinical
Molecular Formula: C12H10N2O4S
Molecular Weight: 278.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)COc1cccc(/C=C2\SC(=O)NC2=O)c1
Standard InChI: InChI=1S/C12H10N2O4S/c13-10(15)6-18-8-3-1-2-7(4-8)5-9-11(16)14-12(17)19-9/h1-5H,6H2,(H2,13,15)(H,14,16,17)/b9-5-
Standard InChI Key: OBSGPFRBIFUYIR-UITAMQMPSA-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: 278.29 | Molecular Weight (Monoisotopic): 278.0361 | AlogP: 0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.49 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 0.36 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.64 |
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):