| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409355
Max Phase: Preclinical
Molecular Formula: C21H17NO11
Molecular Weight: 459.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCO[N+](=O)[O-]
Standard InChI: InChI=1S/C21H17NO11/c23-14-8-13(31-11-20(25)30-5-6-32-22(26)27)9-19-21(14)15(24)10-17(33-19)12-1-2-16-18(7-12)29-4-3-28-16/h1-2,7-10,23H,3-6,11H2
Standard InChI Key: OQRSILUAVKQWCS-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: 459.36 | Molecular Weight (Monoisotopic): 459.0802 | AlogP: 2.07 | #Rotatable Bonds: 8 |
| 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: 2.30 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: 0.12 |
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):