| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3116315
Max Phase: Preclinical
Molecular Formula: C25H28N4O3
Molecular Weight: 432.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCOCc1ccccc1
Standard InChI: InChI=1S/C25H28N4O3/c1-3-4-10-21-28-22-23(29(21)13-14-32-16-17-8-6-5-7-9-17)19-12-11-18(25(30)31-2)15-20(19)27-24(22)26/h5-9,11-12,15H,3-4,10,13-14,16H2,1-2H3,(H2,26,27)
Standard InChI Key: FNZKARJUSMDEAM-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Toll-like receptor 7 2626 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
TLR7 and TLR8 70 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 432.52 | Molecular Weight (Monoisotopic): 432.2161 | AlogP: 4.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.07 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.03 |
References
| 1. Schiaffo CE, Shi C, Xiong Z, Olin M, Ohlfest JR, Aldrich CC, Ferguson DM.. (2014) Structure-activity relationship analysis of imidazoquinolines with Toll-like receptors 7 and 8 selectivity and enhanced cytokine induction., 57 (2): [PMID:24383475] [10.1021/jm4004957] |
Source
Source(1):