ID: ALA4635967
Chembl Id: CHEMBL4635967
PubChem CID: 156014751
Max Phase: Preclinical
Molecular Formula: C18H16N2O6S
Molecular Weight: 388.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS(=O)(=O)NC(=O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O
Standard InChI: InChI=1S/C18H16N2O6S/c1-27(25,26)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: HQENLQZBIDPIME-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 388.40 | Molecular Weight (Monoisotopic): 388.0729 | AlogP: 1.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.70 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.92 | CX Basic pKa: 0.04 | CX LogP: 1.17 | CX LogD: 0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | 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] |
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