ID: ALA4169944
Chembl Id: CHEMBL4169944
PubChem CID: 145954443
Max Phase: Preclinical
Molecular Formula: C21H16ClN3O3
Molecular Weight: 393.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1CC(=O)O
Standard InChI: InChI=1S/C21H16ClN3O3/c1-2-16-24-20-18(21(28)25(16)11-17(26)27)14-5-3-4-6-15(14)23-19(20)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3,(H,26,27)
Standard InChI Key: LIGDRGAABGYETQ-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: Small molecule | 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: 393.83 | Molecular Weight (Monoisotopic): 393.0880 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.08 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: 2.96 | CX LogP: 3.57 | CX LogD: 0.65 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.12 |
| 1. Crespo I, Giménez-Dejoz J, Porté S, Cousido-Siah A, Mitschler A, Podjarny A, Pratsinis H, Kletsas D, Parés X, Ruiz FX, Metwally K, Farrés J.. (2018) Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase., 152 [PMID:29705708] [10.1016/j.ejmech.2018.04.015] |
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