| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409356
Max Phase: Preclinical
Molecular Formula: C21H18O8
Molecular Weight: 398.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
Standard InChI: InChI=1S/C21H18O8/c1-2-25-20(24)11-28-13-8-14(22)21-15(23)10-17(29-19(21)9-13)12-3-4-16-18(7-12)27-6-5-26-16/h3-4,7-10,22H,2,5-6,11H2,1H3
Standard InChI Key: VSAHDTCJKXELSL-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 1045 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 398.37 | Molecular Weight (Monoisotopic): 398.1002 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.35 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: 0.27 |
References
| 1. Wang QQ, Cheng N, Zheng XW, Peng SM, Zou XQ.. (2013) Synthesis of organic nitrates of luteolin as a novel class of potent aldose reductase inhibitors., 21 (14): [PMID:23683835] [10.1016/j.bmc.2013.04.066] |
Source
Source(1):