| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280595
Max Phase: Preclinical
Molecular Formula: C17H26N6O4
Molecular Weight: 378.43
Associated Items:
Representations
Canonical SMILES: CCC[C@H](CCO)Nc1nc(N)nnc1OCc1nccc(OC)c1OC
Standard InChI: InChI=1S/C17H26N6O4/c1-4-5-11(7-9-24)20-15-16(22-23-17(18)21-15)27-10-12-14(26-3)13(25-2)6-8-19-12/h6,8,11,24H,4-5,7,9-10H2,1-3H3,(H3,18,20,21,23)/t11-/m1/s1
Standard InChI Key: MVRHZNUNGWMJAZ-LLVKDONJSA-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: 378.43 | Molecular Weight (Monoisotopic): 378.2016 | AlogP: 1.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 137.53 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.23 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.33 |
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):