| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272339
Max Phase: Preclinical
Molecular Formula: C22H31FN4O3
Molecular Weight: 418.51
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
Standard InChI: InChI=1S/C22H31FN4O3/c1-4-5-6-17(9-10-28)26-21-18(14(2)25-22(24)27-21)13-16-8-7-15(11-19(16)23)12-20(29)30-3/h7-8,11,17,28H,4-6,9-10,12-13H2,1-3H3,(H3,24,25,26,27)/t17-/m0/s1
Standard InChI Key: ZEZZVRSKTPRDHO-KRWDZBQOSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
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: 418.51 | Molecular Weight (Monoisotopic): 418.2380 | AlogP: 3.17 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.72 | CX LogP: 3.31 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.46 |
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):