| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271968
Max Phase: Preclinical
Molecular Formula: C36H49N7O5
Molecular Weight: 659.83
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)c1
Standard InChI: InChI=1S/C36H49N7O5/c1-3-47-32(44)26-48-28-13-11-12-27(24-28)25-42(36(45)38-17-22-41-18-7-4-8-19-41)20-9-10-21-43-31(16-23-46-2)40-33-34(43)29-14-5-6-15-30(29)39-35(33)37/h5-6,11-15,24H,3-4,7-10,16-23,25-26H2,1-2H3,(H2,37,39)(H,38,45)
Standard InChI Key: ITGCUNFWRBYIOG-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: 659.83 | Molecular Weight (Monoisotopic): 659.3795 | AlogP: 4.78 | #Rotatable Bonds: 17 |
| Polar Surface Area: 137.07 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.27 | CX LogP: 3.72 | CX LogD: 2.80 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: -1.45 |
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):