| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3916747
Max Phase: Preclinical
Molecular Formula: C13H10O6
Molecular Weight: 262.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1cc2cccc(O)c(=O)c2c(O)c1O
Standard InChI: InChI=1S/C13H10O6/c1-6(14)19-9-5-7-3-2-4-8(15)11(16)10(7)13(18)12(9)17/h2-5,17-18H,1H3,(H,15,16)
Standard InChI Key: WQKGPJPCPGXRTA-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: 262.22 | Molecular Weight (Monoisotopic): 262.0477 | AlogP: 1.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: 2.93 | CX LogP: 2.50 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.41 | Np Likeness Score: 1.14 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):