| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276805
Max Phase: Preclinical
Molecular Formula: C14H19N5O
Molecular Weight: 273.34
Associated Items:
Representations
Canonical SMILES: CCCCNc1nc(N)nnc1OCc1ccccc1
Standard InChI: InChI=1S/C14H19N5O/c1-2-3-9-16-12-13(18-19-14(15)17-12)20-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H3,15,16,17,19)
Standard InChI Key: IOTPTFGFVXPNIX-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 |
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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: 273.34 | Molecular Weight (Monoisotopic): 273.1590 | AlogP: 2.24 | #Rotatable Bonds: 7 |
| 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: 4.96 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -1.02 |
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):