| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271814
Max Phase: Preclinical
Molecular Formula: C21H28N4
Molecular Weight: 336.48
Associated Items:
Representations
Canonical SMILES: CCCCc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1
Standard InChI: InChI=1S/C21H28N4/c1-3-5-12-17-14-18-20(21(22)23-17)24-19(13-6-4-2)25(18)15-16-10-8-7-9-11-16/h7-11,14H,3-6,12-13,15H2,1-2H3,(H2,22,23)
Standard InChI Key: IQIAUYPQIPIPBJ-UHFFFAOYSA-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: 336.48 | Molecular Weight (Monoisotopic): 336.2314 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.29 | CX LogP: 5.19 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.90 |
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):