ID: ALA285053
Chembl Id: CHEMBL285053
Cas Number: 5616-30-8
PubChem CID: 412201
Max Phase: Preclinical
Molecular Formula: C8H10N2O4S
Molecular Weight: 230.25
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: Nc1ccc(S(=O)(=O)NCC(=O)O)cc1
Standard InChI: InChI=1S/C8H10N2O4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
Standard InChI Key: BPJUMYMTQYMSFZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 230.25 | Molecular Weight (Monoisotopic): 230.0361 | AlogP: -0.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.27 | CX Basic pKa: 1.98 | CX LogP: -1.01 | CX LogD: -4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: -1.14 |
| 1. DeRuiter J, Borne RF, Mayfield CA.. (1989) N- and 2-substituted N-(phenylsulfonyl)glycines as inhibitors of rat lens aldose reductase., 32 (1): [PMID:2491890] [10.1021/jm00121a027] |
| 2. Mayfield CA, DeRuiter J.. (1987) Novel inhibitors of rat lens aldose reductase: N-[[(substituted amino)phenyl]sulfonyl]glycines., 30 (9): [PMID:3114491] [10.1021/jm00392a012] |
| 3. Alexiou P, Nicolaou I, Stefek M, Kristl A, Demopoulos VJ.. (2008) Design and synthesis of N-(3,5-difluoro-4-hydroxyphenyl)benzenesulfonamides as aldose reductase inhibitors., 16 (7): [PMID:18267362] [10.1016/j.bmc.2008.01.042] |
| 4. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
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