ID: ALA4170325
Chembl Id: CHEMBL4170325
PubChem CID: 145954462
Max Phase: Preclinical
Molecular Formula: C21H16ClN3O4
Molecular Weight: 409.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(CC(=O)O)c(=O)c3c2c1
Standard InChI: InChI=1S/C21H16ClN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-14(29-2)7-8-16(15)24-19(20)12-3-5-13(22)6-4-12/h3-9H,10H2,1-2H3,(H,26,27)
Standard InChI Key: XIYDOOOQIMAMGF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 409.83 | Molecular Weight (Monoisotopic): 409.0829 | AlogP: 3.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.31 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.40 | CX Basic pKa: 2.56 | CX LogP: 2.79 | CX LogD: -0.31 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.05 |
| 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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