ID: ALA5280965
Chembl Id: CHEMBL5280965
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O4
Molecular Weight: 344.75
Associated Items:
Canonical SMILES: N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)cc1
Standard InChI: InChI=1S/C17H13ClN2O4/c18-13-5-6-14(15(7-13)24-10-16(21)22)17(23)20-9-12-3-1-11(8-19)2-4-12/h1-7H,9-10H2,(H,20,23)(H,21,22)
Standard InChI Key: QESNGQOYPRYUBI-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: 344.75 | Molecular Weight (Monoisotopic): 344.0564 | AlogP: 2.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.42 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.12 | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.75 |
| 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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