| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4648778
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CONC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
Standard InChI: InChI=1S/C18H16N2O3/c1-23-19-18(22)15-12-20(11-13-7-3-2-4-8-13)16-10-6-5-9-14(16)17(15)21/h2-10,12H,11H2,1H3,(H,19,22)
Standard InChI Key: JOYMDMVYYLTARM-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 4007 Activities
Aldehyde reductase 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.51 | CX Basic pKa: 0.42 | CX LogP: 2.67 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.10 |
References
| 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
Source(1):