CCR6 Inhibitor 1 is a potent and potent example of CCR6 with IC50s of 0.45 and 6 nM for monkey and human CCR6, respectively, which is a close match for human CCR1 (IC50, >30000 nM) and CCR7 (IC50), 9400 nM). CCR6 inhibitor 1 significantly inhibits ERK phosphorylation, may be utilized in research on autoimmune diseases and cancer.

Physicochemical Properties

Molecular Formula	C25N4O3F3SH25
Molecular Weight	504.52
Exact Mass	504.144
CAS #	2437547-04-9
PubChem CID	134817249
Appearance	White to off-white solid powder
Density	1.391±0.06 g/cm3(Predicted)
Boiling Point	705.4±60.0 °C(Predicted)
LogP	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	35
Complexity	819
Defined Atom Stereocenter Count	0
InChi Key	CNOZLNNAVQPFBD-UHFFFAOYSA-N
InChi Code	InChI=1S/C24H23F3N4O3S/c25-24(26,27)17-3-10-22(30-14-17)31-18-4-8-20(9-5-18)35(33,34)19-6-1-15(2-7-19)16-11-12-29-21(13-16)23(28)32/h1-3,6-7,10-14,18,20H,4-5,8-9H2,(H2,28,32)(H,30,31)
Chemical Name	4-[4-[4-[[5-(trifluoromethyl)pyridin-2-yl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide
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
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

ln Vitro	CCR6 inhibitor 1 (compound 35) prevents human B cells from migrating in response to L20 [1].
References	[1]. Identification of a novel series of potent and selective CCR6 inhibitors as biological probes. Bioorg Med Chem Lett. 2018 Oct 1;28(18):3067-3072.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 125 mg/mL (~247.76 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.12 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 (4.12 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 (4.12 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	1.9821 mL	9.9104 mL	19.8208 mL
	5 mM	0.3964 mL	1.9821 mL	3.9642 mL
	10 mM	0.1982 mL	0.9910 mL	1.9821 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.