| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409351
Max Phase: Preclinical
Molecular Formula: C21H19NO9
Molecular Weight: 429.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
Standard InChI: InChI=1S/C21H19NO9/c23-15-10-14(27-5-1-2-6-30-22(25)26)11-20-21(15)16(24)12-18(31-20)13-3-4-17-19(9-13)29-8-7-28-17/h3-4,9-12,23H,1-2,5-8H2
Standard InChI Key: RLWABUVFCFPHBN-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: 429.38 | Molecular Weight (Monoisotopic): 429.1060 | AlogP: 3.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 130.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.36 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | 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):