| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3932936
Max Phase: Preclinical
Molecular Formula: C17H18O7
Molecular Weight: 334.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C17H18O7/c1-3-4-5-24-17(22)10-6-9-8-12(23-2)15(20)16(21)13(9)14(19)11(18)7-10/h6-8,20-21H,3-5H2,1-2H3,(H,18,19)
Standard InChI Key: LHGKFYVCNTXZIJ-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: 334.32 | Molecular Weight (Monoisotopic): 334.1053 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| 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: 3.22 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: 0.84 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):