| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3973420
Max Phase: Preclinical
Molecular Formula: C19H23NO6
Molecular Weight: 361.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C19H23NO6/c1-3-4-5-6-7-20-19(25)12-8-11-10-14(26-2)17(23)18(24)15(11)16(22)13(21)9-12/h8-10,23-24H,3-7H2,1-2H3,(H,20,25)(H,21,22)
Standard InChI Key: WVTTWKCPCAYNLO-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: 361.39 | Molecular Weight (Monoisotopic): 361.1525 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 2.92 | CX LogP: 3.15 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: 0.51 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):