| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3968633
Max Phase: Preclinical
Molecular Formula: C23H30O7
Molecular Weight: 418.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C23H30O7/c1-3-4-5-6-7-8-9-10-11-30-23(28)16-12-15-14-18(29-2)21(26)22(27)19(15)20(25)17(24)13-16/h12-14,26-27H,3-11H2,1-2H3,(H,24,25)
Standard InChI Key: KSRAXZWBVIDYKZ-UHFFFAOYSA-N
Associated Targets(non-human)
Toll-like receptor 1/2 222 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: 418.49 | Molecular Weight (Monoisotopic): 418.1992 | AlogP: 4.62 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 2.92 | CX LogP: 5.89 | CX LogD: 5.75 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: 0.76 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):