ID: ALA5267913
Chembl Id: CHEMBL5267913
Max Phase: Preclinical
Molecular Formula: C16H12ClFINO4
Molecular Weight: 463.63
Associated Items:
Canonical SMILES: O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(I)cc1F
Standard InChI: InChI=1S/C16H12ClFINO4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8H2,(H,20,23)(H,21,22)
Standard InChI Key: ATJRPHWOUZQPIU-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: 463.63 | Molecular Weight (Monoisotopic): 462.9484 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.97 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -2.03 |
| 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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