ID: ALA5279574
Chembl Id: CHEMBL5279574
Max Phase: Preclinical
Molecular Formula: C13H10N2O2S
Molecular Weight: 258.30
Associated Items:
Canonical SMILES: O=C(O)Cn1ccc(-c2nc3ccccc3s2)c1
Standard InChI: InChI=1S/C13H10N2O2S/c16-12(17)8-15-6-5-9(7-15)13-14-10-3-1-2-4-11(10)18-13/h1-7H,8H2,(H,16,17)
Standard InChI Key: ATKFLTNUWIUJFF-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: 258.30 | Molecular Weight (Monoisotopic): 258.0463 | AlogP: 2.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.12 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 1.89 | CX LogP: 2.92 | CX LogD: 0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.70 |
| 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] |
Source(1):
