| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4095839
Max Phase: Preclinical
Molecular Formula: C27H24N2O7
Molecular Weight: 488.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCCC2)cc1
Standard InChI: InChI=1S/C27H24N2O7/c30-28(31)22-7-3-19(4-8-22)17-34-25-15-21-11-14-27(12-1-2-13-27)36-24(21)16-26(25)35-18-20-5-9-23(10-6-20)29(32)33/h3-11,14-16H,1-2,12-13,17-18H2
Standard InChI Key: XCCARPQGLLUUOZ-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: 488.50 | Molecular Weight (Monoisotopic): 488.1584 | AlogP: 6.38 | #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: 6.47 | CX LogD: 6.47 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 0.15 |
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):