| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272057
Max Phase: Preclinical
Molecular Formula: C13H13N3S
Molecular Weight: 243.34
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2c(N)nc3ccccc3c2s1
Standard InChI: InChI=1S/C13H13N3S/c1-7(2)13-16-10-11(17-13)8-5-3-4-6-9(8)15-12(10)14/h3-7H,1-2H3,(H2,14,15)
Standard InChI Key: VRIPIWGHFQQNBF-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
Toll-like receptor 8 1853 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 243.34 | Molecular Weight (Monoisotopic): 243.0830 | AlogP: 3.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.06 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -0.85 |
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):