| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4639059
Max Phase: Preclinical
Molecular Formula: C19H17NO5
Molecular Weight: 339.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc(OC)c1
Standard InChI: InChI=1S/C19H17NO5/c1-24-13-7-12(8-14(9-13)25-2)10-20-11-16(19(22)23)18(21)15-5-3-4-6-17(15)20/h3-9,11H,10H2,1-2H3,(H,22,23)
Standard InChI Key: AKQNNYXOWUNSOU-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 |
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Properties
| Molecular Weight: 339.35 | Molecular Weight (Monoisotopic): 339.1107 | AlogP: 2.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.52 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.60 |
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):