TLR7/8/9-IN-1 is an orally bioavailable small molecule antagonist of Toll-like receptor 7/8/9 (TLR7/8/9) (IC50 = 43 nM).

Physicochemical Properties

Molecular Formula	C27H37N3O2
Molecular Weight	435.601587057114
Exact Mass	435.288
CAS #	2180127-82-4
PubChem CID	134230357
Appearance	Off-white to light yellow solid powder
LogP	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	32
Complexity	565
Defined Atom Stereocenter Count	0
SMILES	O(C)C1=C(C=CC(=C1)C1=C(C(C)C)C2=C(C=CC(=C2)C2CCN(CCNC)CC2)N1)OC
InChi Key	UKYUETHIPBXYBQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
Chemical Name	2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
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: This product requires protection from light (avoid light exposure) during transportation and storage.
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]. Discovery of Potent and Orally Bioavailable Small Molecule Antagonists of Toll-like Receptors 7/8/9 (TLR7/8/9). ACS Med Chem Lett. 2020 Jul 29;11(9):1751-1758.

Solubility Data

Solubility (In Vitro)

DMSO : ~83.33 mg/mL (~191.30 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.78 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 20.8 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: ≥ 2.08 mg/mL (4.78 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 20.8 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: ≥ 2.08 mg/mL (4.78 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 20.8 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	2.2957 mL	11.4784 mL	22.9568 mL
	5 mM	0.4591 mL	2.2957 mL	4.5914 mL
	10 mM	0.2296 mL	1.1478 mL	2.2957 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.