ID: ALA4168032
Chembl Id: CHEMBL4168032
PubChem CID: 137347753
Max Phase: Preclinical
Molecular Formula: C21H16FN3O4
Molecular Weight: 393.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc3ccc(F)cc3c3c(=O)n(CC(=O)O)c(C)nc23)cc1
Standard InChI: InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27)
Standard InChI Key: DFNWHBVRWCMUBN-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: 393.37 | Molecular Weight (Monoisotopic): 393.1125 | AlogP: 3.15 | #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: 3.59 | CX Basic pKa: 2.55 | CX LogP: 2.41 | CX LogD: -0.71 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.16 |
| 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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