| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266644
Max Phase: Preclinical
Molecular Formula: C25H28N4
Molecular Weight: 384.53
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc(CCc3ccccc3)cc2n1Cc1ccccc1
Standard InChI: InChI=1S/C25H28N4/c1-2-3-14-23-28-24-22(29(23)18-20-12-8-5-9-13-20)17-21(27-25(24)26)16-15-19-10-6-4-7-11-19/h4-13,17H,2-3,14-16,18H2,1H3,(H2,26,27)
Standard InChI Key: SPYAUPBYNLHCIN-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: 384.53 | Molecular Weight (Monoisotopic): 384.2314 | AlogP: 5.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.28 | CX LogP: 5.88 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.74 |
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):