| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4643288
Max Phase: Preclinical
Molecular Formula: C19H18N2O5
Molecular Weight: 354.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cn2cc(C(=O)NO)c(=O)c3ccccc32)cc(OC)c1
Standard InChI: InChI=1S/C19H18N2O5/c1-25-13-7-12(8-14(9-13)26-2)10-21-11-16(19(23)20-24)18(22)15-5-3-4-6-17(15)21/h3-9,11,24H,10H2,1-2H3,(H,20,23)
Standard InChI Key: GEKRMCFESMRPOF-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: 354.36 | Molecular Weight (Monoisotopic): 354.1216 | AlogP: 2.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.82 |
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):