| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4638403
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S
Molecular Weight: 356.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
Standard InChI: InChI=1S/C18H16N2O4S/c1-25(23,24)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: UQCCORXJFJYNJO-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: 356.40 | Molecular Weight (Monoisotopic): 356.0831 | AlogP: 1.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 0.45 | CX LogP: 1.77 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.06 |
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):