| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271557
Max Phase: Preclinical
Molecular Formula: C34H45FN6O5
Molecular Weight: 636.77
Associated Items:
Representations
Canonical SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(CC)CC
Standard InChI: InChI=1S/C34H45FN6O5/c1-6-39(7-2)20-29(42)40(19-24-13-11-16-27(31(24)35)45-22-30(43)46-23(4)5)17-12-18-41-28(21-44-8-3)38-32-33(41)25-14-9-10-15-26(25)37-34(32)36/h9-11,13-16,23H,6-8,12,17-22H2,1-5H3,(H2,36,37)
Standard InChI Key: ORLYBSCCWQEBMY-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: 636.77 | Molecular Weight (Monoisotopic): 636.3435 | AlogP: 4.93 | #Rotatable Bonds: 17 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 3.73 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.16 | 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):