| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270162
Max Phase: Preclinical
Molecular Formula: C13H16N2O
Molecular Weight: 216.28
Associated Items:
Representations
Canonical SMILES: CC(C)COc1cc2ccccc2nc1N
Standard InChI: InChI=1S/C13H16N2O/c1-9(2)8-16-12-7-10-5-3-4-6-11(10)15-13(12)14/h3-7,9H,8H2,1-2H3,(H2,14,15)
Standard InChI Key: NXTQQVOOZUSZRE-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: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 2.85 | #Rotatable Bonds: 3 |
| 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: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.86 | Np Likeness Score: -0.51 |
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):