| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3909287
Max Phase: Preclinical
Molecular Formula: C13H12O6
Molecular Weight: 264.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(CO)cc(O)c(=O)c2c(O)c1O
Standard InChI: InChI=1S/C13H12O6/c1-19-9-4-7-2-6(5-14)3-8(15)11(16)10(7)13(18)12(9)17/h2-4,14,17-18H,5H2,1H3,(H,15,16)
Standard InChI Key: YBKGUAGUNGRAGO-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: 264.23 | Molecular Weight (Monoisotopic): 264.0634 | AlogP: 0.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 2.93 | CX LogP: 1.05 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: 1.41 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):