| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280405
Max Phase: Preclinical
Molecular Formula: C14H15N3O2S2
Molecular Weight: 321.43
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(NS(C)(=O)=O)nc3ccccc3c2s1
Standard InChI: InChI=1S/C14H15N3O2S2/c1-3-6-11-16-12-13(20-11)9-7-4-5-8-10(9)15-14(12)17-21(2,18)19/h4-5,7-8H,3,6H2,1-2H3,(H,15,17)
Standard InChI Key: HJBBOVVGQSRSQX-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: 321.43 | Molecular Weight (Monoisotopic): 321.0606 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.83 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.31 |
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):