| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088299
Max Phase: Preclinical
Molecular Formula: C25H18N2O9
Molecular Weight: 490.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2O1
Standard InChI: InChI=1S/C25H18N2O9/c1-25(2)12-11-17-13-21(34-23(28)15-3-7-18(8-4-15)26(30)31)22(14-20(17)36-25)35-24(29)16-5-9-19(10-6-16)27(32)33/h3-14H,1-2H3
Standard InChI Key: CYURFUFSWPAQPW-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: 490.42 | Molecular Weight (Monoisotopic): 490.1012 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 148.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 0.48 |
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):