| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280929
Max Phase: Preclinical
Molecular Formula: C14H18N2O
Molecular Weight: 230.31
Associated Items:
Representations
Canonical SMILES: CCCCCOc1cc2ccccc2nc1N
Standard InChI: InChI=1S/C14H18N2O/c1-2-3-6-9-17-13-10-11-7-4-5-8-12(11)16-14(13)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,15,16)
Standard InChI Key: CRKSKSMMNIFHSO-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 230.31 | Molecular Weight (Monoisotopic): 230.1419 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.66 | CX LogP: 3.51 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.36 |
References
| 1. Kaushik D, Kaur A, Petrovsky N, Salunke DB.. (2021) Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles., 12 (7.0): [PMID:34355178] [10.1039/D1MD00031D] |
Source
Source(1):