| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272274
Max Phase: Preclinical
Molecular Formula: C12H24N6O
Molecular Weight: 268.36
Associated Items:
Representations
Canonical SMILES: CCCCNc1nc(N)nnc1OCCCN(C)C
Standard InChI: InChI=1S/C12H24N6O/c1-4-5-7-14-10-11(16-17-12(13)15-10)19-9-6-8-18(2)3/h4-9H2,1-3H3,(H3,13,14,15,17)
Standard InChI Key: HSUKFCRBRJMOJN-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: 268.36 | Molecular Weight (Monoisotopic): 268.2012 | AlogP: 1.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.19 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 0.83 | CX LogD: -1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -1.27 |
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):