| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271935
Max Phase: Preclinical
Molecular Formula: C37H52N6O5S
Molecular Weight: 692.93
Associated Items:
Representations
Canonical SMILES: CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCC(c2ccc(S(C)(=O)=O)cc2)C1
Standard InChI: InChI=1S/C37H52N6O5S/c1-5-6-7-20-39-36-33(27(2)40-37(38)41-36)11-9-22-43(24-29-14-12-28(13-15-29)23-35(45)48-3)34(44)26-42-21-8-10-31(25-42)30-16-18-32(19-17-30)49(4,46)47/h12-19,31H,5-11,20-26H2,1-4H3,(H3,38,39,40,41)
Standard InChI Key: YKTUONANKVUFFD-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: 692.93 | Molecular Weight (Monoisotopic): 692.3720 | AlogP: 4.93 | #Rotatable Bonds: 17 |
| Polar Surface Area: 147.82 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 4.36 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.15 | Np Likeness Score: -1.24 |
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):