| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276791
Max Phase: Preclinical
Molecular Formula: C16H16N6OS
Molecular Weight: 340.41
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(NC(=O)CCN=[N+]=[N-])nc3ccccc3c2s1
Standard InChI: InChI=1S/C16H16N6OS/c1-2-5-13-21-14-15(24-13)10-6-3-4-7-11(10)19-16(14)20-12(23)8-9-18-22-17/h3-4,6-7H,2,5,8-9H2,1H3,(H,19,20,23)
Standard InChI Key: HNLWEXGJFYQUPT-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: 340.41 | Molecular Weight (Monoisotopic): 340.1106 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.94 |
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):