ID: ALA4171819
Chembl Id: CHEMBL4171819
PubChem CID: 145950295
Max Phase: Preclinical
Molecular Formula: C23H13Br2ClN4O
Molecular Weight: 556.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nn1c(-c2ccc(Br)cc2)nc2c(-c3ccc(Br)cc3)nc3ccc(Cl)cc3c2c1=O
Standard InChI: InChI=1S/C23H13Br2ClN4O/c24-14-5-1-12(2-6-14)20-21-19(17-11-16(26)9-10-18(17)28-20)23(31)30(27)22(29-21)13-3-7-15(25)8-4-13/h1-11H,27H2
Standard InChI Key: KCDJMBATAIZCTJ-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: 556.65 | Molecular Weight (Monoisotopic): 553.9145 | AlogP: 6.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.57 | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -0.88 |
| 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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