ID: ALA5286592
Chembl Id: CHEMBL5286592
Max Phase: Preclinical
Molecular Formula: C20H14N2O3S
Molecular Weight: 362.41
Associated Items:
Canonical SMILES: O=C(O)Cn1cc(-c2nc3ccccc3s2)cc1C(=O)c1ccccc1
Standard InChI: InChI=1S/C20H14N2O3S/c23-18(24)12-22-11-14(20-21-15-8-4-5-9-17(15)26-20)10-16(22)19(25)13-6-2-1-3-7-13/h1-11H,12H2,(H,23,24)
Standard InChI Key: RHRBQTPUPIICBC-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: 362.41 | Molecular Weight (Monoisotopic): 362.0725 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.19 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.33 | CX Basic pKa: 1.86 | CX LogP: 4.30 | CX LogD: 1.36 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.41 |
| 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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