ID: ALA4176293
Chembl Id: CHEMBL4176293
PubChem CID: 145973369
Max Phase: Preclinical
Molecular Formula: C20H13BrClN3O3
Molecular Weight: 458.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2c(-c3ccc(Br)cc3)nc3ccc(Cl)cc3c2c(=O)n1CC(=O)O
Standard InChI: InChI=1S/C20H13BrClN3O3/c1-10-23-19-17(20(28)25(10)9-16(26)27)14-8-13(22)6-7-15(14)24-18(19)11-2-4-12(21)5-3-11/h2-8H,9H2,1H3,(H,26,27)
Standard InChI Key: HQQAQBYPKAZWPK-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: 458.70 | Molecular Weight (Monoisotopic): 456.9829 | AlogP: 4.42 | #Rotatable Bonds: 3 |
| 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: 3.58 | CX Basic pKa: 2.41 | CX LogP: 3.83 | CX LogD: 0.68 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.20 |
| 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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