ID: ALA5286261
Chembl Id: CHEMBL5286261
Max Phase: Preclinical
Molecular Formula: C16H13FN2O5S
Molecular Weight: 364.35
Associated Items:
Canonical SMILES: O=C(O)COc1cc(F)ccc1C(=S)NCc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H13FN2O5S/c17-11-4-5-13(14(7-11)24-9-15(20)21)16(25)18-8-10-2-1-3-12(6-10)19(22)23/h1-7H,8-9H2,(H,18,25)(H,20,21)
Standard InChI Key: LTOGMJNIFXKCMS-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: 364.35 | Molecular Weight (Monoisotopic): 364.0529 | AlogP: 2.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.70 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.30 | CX Basic pKa: ┄ | CX LogP: 3.06 | CX LogD: -0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.72 |
| 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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