| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271960
Max Phase: Preclinical
Molecular Formula: C36H48N6O6
Molecular Weight: 660.82
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCOCC2)c1
Standard InChI: InChI=1S/C36H48N6O6/c1-4-40(5-2)24-32(43)41(23-26-10-8-11-28(22-26)47-25-33(44)48-27-14-20-46-21-15-27)17-9-18-42-31(16-19-45-3)39-34-35(42)29-12-6-7-13-30(29)38-36(34)37/h6-8,10-13,22,27H,4-5,9,14-21,23-25H2,1-3H3,(H2,37,38)
Standard InChI Key: JMTQZVKYMYRIOV-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: 660.82 | Molecular Weight (Monoisotopic): 660.3635 | AlogP: 4.22 | #Rotatable Bonds: 17 |
| 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: 8.06 | CX LogP: 2.65 | CX LogD: 1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: -1.19 |
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):