| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262474
Max Phase: Preclinical
Molecular Formula: C15H14N2O7S
Molecular Weight: 366.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc1OCC(N)=O
Standard InChI: InChI=1S/C15H14N2O7S/c1-23-10-4-8(2-3-9(10)24-7-12(16)18)5-11-14(21)17(6-13(19)20)15(22)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-
Standard InChI Key: APNWOMHWZFYIGH-WZUFQYTHSA-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: 366.35 | Molecular Weight (Monoisotopic): 366.0522 | AlogP: 0.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.23 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: -0.09 | CX LogD: -3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.44 |
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):