| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267141
Max Phase: Preclinical
Molecular Formula: C34H46N6O6
Molecular Weight: 634.78
Associated Items:
Representations
Canonical SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(C)CCOC
Standard InChI: InChI=1S/C34H46N6O6/c1-24(2)46-31(42)23-45-26-11-8-10-25(20-26)21-39(30(41)22-38(3)17-19-44-5)15-9-16-40-29(14-18-43-4)37-32-33(40)27-12-6-7-13-28(27)36-34(32)35/h6-8,10-13,20,24H,9,14-19,21-23H2,1-5H3,(H2,35,36)
Standard InChI Key: UBYUURHSHVCMGQ-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: 634.78 | Molecular Weight (Monoisotopic): 634.3479 | AlogP: 3.68 | #Rotatable Bonds: 18 |
| Polar Surface Area: 134.27 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.21 | CX LogP: 2.71 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: -1.47 |
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):