| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3937503
Max Phase: Preclinical
Molecular Formula: C15H14O7
Molecular Weight: 306.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C15H14O7/c1-3-22-15(20)8-4-7-6-10(21-2)13(18)14(19)11(7)12(17)9(16)5-8/h4-6,18-19H,3H2,1-2H3,(H,16,17)
Standard InChI Key: YMJCTOQUFOXEFZ-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: 306.27 | Molecular Weight (Monoisotopic): 306.0740 | AlogP: 1.50 | #Rotatable Bonds: 3 |
| 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: 2.25 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: 0.85 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):