| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4094441
Max Phase: Preclinical
Molecular Formula: C27H22F6O4
Molecular Weight: 524.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)c2cc(OCc3ccc(C(F)(F)F)cc3)c(OCc3ccc(C(F)(F)F)cc3)cc2O1
Standard InChI: InChI=1S/C27H22F6O4/c1-25(2)13-21(34)20-11-23(35-14-16-3-7-18(8-4-16)26(28,29)30)24(12-22(20)37-25)36-15-17-5-9-19(10-6-17)27(31,32)33/h3-12H,13-15H2,1-2H3
Standard InChI Key: PWAGEYPVJFKPQT-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: 524.46 | Molecular Weight (Monoisotopic): 524.1422 | AlogP: 7.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -0.02 |
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):