ID: ALA4633200
Chembl Id: CHEMBL4633200
PubChem CID: 156010842
Max Phase: Preclinical
Molecular Formula: C18H16N2O5
Molecular Weight: 340.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CONC(=O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O
Standard InChI: InChI=1S/C18H16N2O5/c1-25-19-18(24)15-10-20(9-11-6-12(21)8-13(22)7-11)16-5-3-2-4-14(16)17(15)23/h2-8,10,21-22H,9H2,1H3,(H,19,24)
Standard InChI Key: KPEZICXNXYLOPU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 340.34 | Molecular Weight (Monoisotopic): 340.1059 | AlogP: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.51 | CX Basic pKa: 0.01 | CX LogP: 2.06 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -0.63 |
| 1. Han Z, Zhu J, Zhang Y, Zhang Y, Zhang H, Qi G, Zhu C, Hao X.. (2020) Novel quinolin-4(1H)-one derivatives as multi-effective aldose reductase inhibitors for treatment of diabetic complications: Synthesis, biological evaluation, and molecular modeling studies., 30 (9): [PMID:32192796] [10.1016/j.bmcl.2020.127101] |
Source(1):
