| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409464
Max Phase: Preclinical
Molecular Formula: C25H26O8
Molecular Weight: 454.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
Standard InChI: InChI=1S/C25H26O8/c1-2-3-4-5-8-31-24(28)15-32-17-12-18(26)25-19(27)14-21(33-23(25)13-17)16-6-7-20-22(11-16)30-10-9-29-20/h6-7,11-14,26H,2-5,8-10,15H2,1H3
Standard InChI Key: RLAZUEKISZBRNP-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: 454.48 | Molecular Weight (Monoisotopic): 454.1628 | AlogP: 4.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.35 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: 0.36 |
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):