| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409461
Max Phase: Preclinical
Molecular Formula: C23H21NO11
Molecular Weight: 487.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCO[N+](=O)[O-]
Standard InChI: InChI=1S/C23H21NO11/c25-16-10-15(33-13-22(27)32-5-1-2-6-34-24(28)29)11-21-23(16)17(26)12-19(35-21)14-3-4-18-20(9-14)31-8-7-30-18/h3-4,9-12,25H,1-2,5-8,13H2
Standard InChI Key: JVRLMLDVRZBDMW-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: 487.42 | Molecular Weight (Monoisotopic): 487.1115 | AlogP: 2.85 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.80 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.35 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: 0.13 |
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):