| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080449
Max Phase: Preclinical
Molecular Formula: C19H19NO5
Molecular Weight: 341.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCc1ccc([N+](=O)[O-])cc1)C=CC(C)(C)O2
Standard InChI: InChI=1S/C19H19NO5/c1-19(2)9-8-14-10-18(17(23-3)11-16(14)25-19)24-12-13-4-6-15(7-5-13)20(21)22/h4-11H,12H2,1-3H3
Standard InChI Key: DWFBSYIRRXCVKI-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: 341.36 | Molecular Weight (Monoisotopic): 341.1263 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: 0.60 |
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):