| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3950566
Max Phase: Preclinical
Molecular Formula: C17H14O8
Molecular Weight: 346.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(O)c1OC(C)=O
Standard InChI: InChI=1S/C17H14O8/c1-8(18)23-12-6-4-5-11-7-13(24-9(2)19)17(25-10(3)20)16(22)14(11)15(12)21/h4-7,22H,1-3H3
Standard InChI Key: HJIVTYBHKLKJSH-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: 346.29 | Molecular Weight (Monoisotopic): 346.0689 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.05 | CX Basic pKa: 2.82 | CX LogP: 2.32 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: 0.64 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):