| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105555
Max Phase: Preclinical
Molecular Formula: C27H28F2O6
Molecular Weight: 486.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2cc3c(cc2OCc2ccc(OC)c(F)c2)C(O)CC(C)(C)O3)cc1F
Standard InChI: InChI=1S/C27H28F2O6/c1-27(2)13-21(30)18-11-25(33-14-16-5-7-22(31-3)19(28)9-16)26(12-24(18)35-27)34-15-17-6-8-23(32-4)20(29)10-17/h5-12,21,30H,13-15H2,1-4H3
Standard InChI Key: HGWSVVBCLKVOJM-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: 486.51 | Molecular Weight (Monoisotopic): 486.1854 | AlogP: 5.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: 0.19 |
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):