| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280943
Max Phase: Preclinical
Molecular Formula: C20H19FN4O4S
Molecular Weight: 430.46
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)ccc2=O)cc1
Standard InChI: InChI=1S/C20H19FN4O4S/c1-13(2)22-20(27)24-30(28,29)17-9-7-16(8-10-17)25-19(26)12-11-18(23-25)14-3-5-15(21)6-4-14/h3-13H,1-2H3,(H2,22,24,27)
Standard InChI Key: HRUWEODDSHKUBR-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 4007 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 430.46 | Molecular Weight (Monoisotopic): 430.1111 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.16 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.32 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.90 |
References
| 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
Source(1):