| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985620
Max Phase: Preclinical
Molecular Formula: C21H26O7
Molecular Weight: 390.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C21H26O7/c1-3-4-5-6-7-8-9-28-21(26)14-10-13-12-16(27-2)19(24)20(25)17(13)18(23)15(22)11-14/h10-12,24-25H,3-9H2,1-2H3,(H,22,23)
Standard InChI Key: MXHVQTOMKGBFDH-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: 390.43 | Molecular Weight (Monoisotopic): 390.1679 | AlogP: 3.84 | #Rotatable Bonds: 9 |
| 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: 5.00 | CX LogD: 4.86 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: 0.82 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):