| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288197
Max Phase: Preclinical
Molecular Formula: C17H12ClN3O6
Molecular Weight: 389.75
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)
Standard InChI Key: VTRDVRBVJGKWET-UHFFFAOYSA-N
Associated Targets(Human)
AKR1B1 Tclin Aldose reductase (1404 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: 389.75 | Molecular Weight (Monoisotopic): 389.0415 | AlogP: 2.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.56 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.95 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: -0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.79 |
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):