| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4070773
Max Phase: Preclinical
Molecular Formula: C25H22N2O7
Molecular Weight: 462.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2cc(OCc3ccccc3[N+](=O)[O-])c(OCc3ccccc3[N+](=O)[O-])cc2O1
Standard InChI: InChI=1S/C25H22N2O7/c1-25(2)12-11-17-13-23(32-15-18-7-3-5-9-20(18)26(28)29)24(14-22(17)34-25)33-16-19-8-4-6-10-21(19)27(30)31/h3-14H,15-16H2,1-2H3
Standard InChI Key: NTWDZWWNHCHQID-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: 462.46 | Molecular Weight (Monoisotopic): 462.1427 | AlogP: 5.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 0.35 |
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):