| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409467
Max Phase: Preclinical
Molecular Formula: C19H17NO9
Molecular Weight: 403.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
Standard InChI: InChI=1S/C19H17NO9/c21-13-4-3-11(7-14(13)22)17-10-16(24)19-15(23)8-12(9-18(19)29-17)27-5-1-2-6-28-20(25)26/h3-4,7-10,21-23H,1-2,5-6H2
Standard InChI Key: KDWNEOFOYVAMFV-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: 403.34 | Molecular Weight (Monoisotopic): 403.0903 | AlogP: 2.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 152.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.34 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.22 | Np Likeness Score: 0.63 |
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):