| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4648062
Max Phase: Preclinical
Molecular Formula: C17H13NO5
Molecular Weight: 311.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(Cc2ccc(O)c(O)c2)c2ccccc2c1=O
Standard InChI: InChI=1S/C17H13NO5/c19-14-6-5-10(7-15(14)20)8-18-9-12(17(22)23)16(21)11-3-1-2-4-13(11)18/h1-7,9,19-20H,8H2,(H,22,23)
Standard InChI Key: NPTSZRQFPQUMMM-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: 311.29 | Molecular Weight (Monoisotopic): 311.0794 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.76 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.62 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.34 |
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):