| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409352
Max Phase: Preclinical
Molecular Formula: C21H20O6
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
Standard InChI: InChI=1S/C21H20O6/c1-2-3-6-24-14-10-15(22)21-16(23)12-18(27-20(21)11-14)13-4-5-17-19(9-13)26-8-7-25-17/h4-5,9-12,22H,2-3,6-8H2,1H3
Standard InChI Key: NIQKIKPMFAZZRN-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: 368.39 | Molecular Weight (Monoisotopic): 368.1260 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.36 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: 0.49 |
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):