| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409463
Max Phase: Preclinical
Molecular Formula: C25H25NO11
Molecular Weight: 515.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCCCO[N+](=O)[O-]
Standard InChI: InChI=1S/C25H25NO11/c27-18-12-17(35-15-24(29)34-7-3-1-2-4-8-36-26(30)31)13-23-25(18)19(28)14-21(37-23)16-5-6-20-22(11-16)33-10-9-32-20/h5-6,11-14,27H,1-4,7-10,15H2
Standard InChI Key: JOCZGATZURCUEP-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: 515.47 | Molecular Weight (Monoisotopic): 515.1428 | AlogP: 3.63 | #Rotatable Bonds: 12 |
| Polar Surface Area: 156.80 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.35 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 0.15 |
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):