| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077809
Max Phase: Preclinical
Molecular Formula: C29H28N2O7
Molecular Weight: 516.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCCCCC2)cc1
Standard InChI: InChI=1S/C29H28N2O7/c32-30(33)24-9-5-21(6-10-24)19-36-27-17-23-13-16-29(14-3-1-2-4-15-29)38-26(23)18-28(27)37-20-22-7-11-25(12-8-22)31(34)35/h5-13,16-18H,1-4,14-15,19-20H2
Standard InChI Key: VNMKSRQUFMGNCT-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: 516.55 | Molecular Weight (Monoisotopic): 516.1897 | AlogP: 7.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.36 | CX LogD: 7.36 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: 0.14 |
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):