ID: ALA4174434
Chembl Id: CHEMBL4174434
PubChem CID: 145951470
Max Phase: Preclinical
Molecular Formula: C22H18ClN3O3
Molecular Weight: 407.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1CC(=O)O
Standard InChI: InChI=1S/C22H18ClN3O3/c1-2-5-17-25-21-19(22(29)26(17)12-18(27)28)15-6-3-4-7-16(15)24-20(21)13-8-10-14(23)11-9-13/h3-4,6-11H,2,5,12H2,1H3,(H,27,28)
Standard InChI Key: DZOAHJDVVYVAHQ-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: 407.86 | Molecular Weight (Monoisotopic): 407.1037 | AlogP: 4.30 | #Rotatable Bonds: 5 |
| 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: 3.82 | CX Basic pKa: 3.09 | CX LogP: 3.94 | CX LogD: 1.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.06 |
| 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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