ID: ALA5290848
Chembl Id: CHEMBL5290848
Max Phase: Preclinical
Molecular Formula: C9H11FN2O4S
Molecular Weight: 262.26
Associated Items:
Canonical SMILES: Cc1ccc(F)c(N(C)S(=O)(=O)C[N+](=O)[O-])c1
Standard InChI: InChI=1S/C9H11FN2O4S/c1-7-3-4-8(10)9(5-7)11(2)17(15,16)6-12(13)14/h3-5H,6H2,1-2H3
Standard InChI Key: NWGOUEWERSIJPY-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: | 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: 262.26 | Molecular Weight (Monoisotopic): 262.0424 | AlogP: 1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.52 | Molecular Species: ACID | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.15 | CX Basic pKa: ┄ | CX LogP: 1.19 | CX LogD: -0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -1.55 |
| 1. 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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