| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3953549
Max Phase: Preclinical
Molecular Formula: C16H16O7
Molecular Weight: 320.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(=O)OC(C)C)cc(O)c(=O)c2c(O)c1O
Standard InChI: InChI=1S/C16H16O7/c1-7(2)23-16(21)9-4-8-6-11(22-3)14(19)15(20)12(8)13(18)10(17)5-9/h4-7,19-20H,1-3H3,(H,17,18)
Standard InChI Key: XUDBWYFPDHWXFM-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: 320.30 | Molecular Weight (Monoisotopic): 320.0896 | AlogP: 1.89 | #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: 2.67 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: 0.78 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):