TLR7/8 agonist 4 (compound 41) is a potent TLR7/8 agonist. TLR7/8 agonist 4 has anti-cancer effect.

Physicochemical Properties

Molecular Formula	C18H24N6
Molecular Weight	324.42
Exact Mass	324.206
CAS #	2388520-33-8
Related CAS #	TLR7/8 agonist 4 TFA;2388520-34-9;TLR7/8 agonist 4 hydroxy-PEG6-acid;2388520-23-6
PubChem CID	141645437
Appearance	White to off-white solid powder
LogP	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	24
Complexity	412
Defined Atom Stereocenter Count	0
SMILES	N1C2C(=CC(N3CCNCC3)=CC=2)C2N=C(CCCC)NC=2C=1N
InChi Key	SPPYNUDMEQYSPQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H24N6/c1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15/h5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23)
Chemical Name	2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Macromolecule-supported tlr agonists. WO2020190762A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~308.24 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 4.5 mg/mL (13.87 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 45.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 4.5 mg/mL (13.87 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 45.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 4.5 mg/mL (13.87 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 45.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.0824 mL	15.4121 mL	30.8242 mL
	5 mM	0.6165 mL	3.0824 mL	6.1648 mL
	10 mM	0.3082 mL	1.5412 mL	3.0824 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.