| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409469
Max Phase: Preclinical
Molecular Formula: C21H21NO9
Molecular Weight: 431.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCCCCCO[N+](=O)[O-])cc(O)c12
Standard InChI: InChI=1S/C21H21NO9/c23-15-6-5-13(9-16(15)24)19-12-18(26)21-17(25)10-14(11-20(21)31-19)29-7-3-1-2-4-8-30-22(27)28/h5-6,9-12,23-25H,1-4,7-8H2
Standard InChI Key: FLDSJZRFTQZMMV-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: 431.40 | Molecular Weight (Monoisotopic): 431.1216 | AlogP: 3.72 | #Rotatable Bonds: 10 |
| 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: 4.02 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: 0.62 |
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):