| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3911544
Max Phase: Preclinical
Molecular Formula: C27H38O7
Molecular Weight: 474.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C27H38O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-34-27(32)20-16-19-18-22(33-2)25(30)26(31)23(19)24(29)21(28)17-20/h16-18,30-31H,3-15H2,1-2H3,(H,28,29)
Standard InChI Key: MLGQFOOGNJDMLY-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: 474.59 | Molecular Weight (Monoisotopic): 474.2618 | AlogP: 6.18 | #Rotatable Bonds: 15 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 2.92 | CX LogP: 7.67 | CX LogD: 7.53 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: 0.67 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):