| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102184
Max Phase: Preclinical
Molecular Formula: C25H22F2N2O8
Molecular Weight: 516.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(O)c2cc(OCc3ccc([N+](=O)[O-])c(F)c3)c(OCc3ccc([N+](=O)[O-])c(F)c3)cc2O1
Standard InChI: InChI=1S/C25H22F2N2O8/c1-25(2)11-21(30)16-9-23(35-12-14-3-5-19(28(31)32)17(26)7-14)24(10-22(16)37-25)36-13-15-4-6-20(29(33)34)18(27)8-15/h3-10,21,30H,11-13H2,1-2H3
Standard InChI Key: HBFVQJVVBINSOX-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 3 331 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: 516.45 | Molecular Weight (Monoisotopic): 516.1344 | AlogP: 5.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.06 |
References
| 1. Zhang L, Dewan V, Yin H.. (2017) Discovery of Small Molecules as Multi-Toll-like Receptor Agonists with Proinflammatory and Anticancer Activities., 60 (12): [PMID:28537730] [10.1021/acs.jmedchem.7b00419] |
Source
Source(1):