| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269895
Max Phase: Preclinical
Molecular Formula: C10H19N5O
Molecular Weight: 225.30
Associated Items:
Representations
Canonical SMILES: CCCCNc1nc(N)nnc1OC(C)C
Standard InChI: InChI=1S/C10H19N5O/c1-4-5-6-12-8-9(16-7(2)3)14-15-10(11)13-8/h7H,4-6H2,1-3H3,(H3,11,12,13,15)
Standard InChI Key: JCUYXKMVIIUJGB-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Toll-like receptor 7 2626 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: 225.30 | Molecular Weight (Monoisotopic): 225.1590 | AlogP: 1.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.97 | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -1.23 |
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):