| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268768
Max Phase: Preclinical
Molecular Formula: C17H19N3OS
Molecular Weight: 313.43
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1nc2ccccc2c2sc(CCC)nc12
Standard InChI: InChI=1S/C17H19N3OS/c1-3-7-13(21)19-17-15-16(22-14(20-15)8-4-2)11-9-5-6-10-12(11)18-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19,21)
Standard InChI Key: NCMHCQNNPCJRNF-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: 313.43 | Molecular Weight (Monoisotopic): 313.1249 | AlogP: 4.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.21 |
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):