| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266766
Max Phase: Preclinical
Molecular Formula: C36H48N8O4
Molecular Weight: 656.83
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C(=O)NCC)CC1
Standard InChI: InChI=1S/C36H48N8O4/c1-4-6-16-30-40-32-33(28-14-7-8-15-29(28)39-34(32)37)44(30)20-11-19-43(24-26-12-9-13-27(23-26)35(46)48-3)31(45)25-41-17-10-18-42(22-21-41)36(47)38-5-2/h7-9,12-15,23H,4-6,10-11,16-22,24-25H2,1-3H3,(H2,37,39)(H,38,47)
Standard InChI Key: KXZAVYYTUSDRDT-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: 656.83 | Molecular Weight (Monoisotopic): 656.3799 | AlogP: 4.45 | #Rotatable Bonds: 13 |
| Polar Surface Area: 138.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 3.42 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.20 | Np Likeness Score: -1.67 |
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):