CCR4 antagonist 4 (compound 22) is a selective and potent CC chemokine receptor 4 (CCR4) antagonist with IC50 of 0.02 μM. CCR4 antagonist 4 can also block MDC-mediated chemotaxis (IC50: 0.007 μM) and Ca2+ mobilization (IC 50: 0.003 μM). CCR4 antagonist 4 can be used in the study of allergic inflammation.

Physicochemical Properties

Molecular Formula	C24H27CL2N7O
Molecular Weight	500.423482179642
Exact Mass	499.165
CAS #	668980-17-4
PubChem CID	9827294
Appearance	White to off-white solid powder
LogP	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	34
Complexity	680
Defined Atom Stereocenter Count	1
SMILES	C1CCN[C@H](C1)C(=O)N2CCN(CC2)C3=NC4=C(C=CC=N4)C(=N3)NCC5=C(C=C(C=C5)Cl)Cl
InChi Key	GDQQUDANFRCFMF-HXUWFJFHSA-N
InChi Code	InChI=1S/C24H27Cl2N7O/c25-17-7-6-16(19(26)14-17)15-29-22-18-4-3-9-28-21(18)30-24(31-22)33-12-10-32(11-13-33)23(34)20-5-1-2-8-27-20/h3-4,6-7,9,14,20,27H,1-2,5,8,10-13,15H2,(H,28,29,30,31)/t20-/m1/s1
Chemical Name	[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
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

Targets	CCR4 0.02 μM (IC50)
References	[1]. Core exploration in optimization of chemokine receptor CCR4 antagonists. Bioorg Med Chem Lett. 2007 Feb 1;17(3):679-82.

Solubility Data

Solubility (In Vitro)

DMSO :≥ 100 mg/mL (~199.83 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.00 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 25.0 mg/mL clear DMSO stock solution and add it to 400 μL PEG300 and mix well. Then add 50 μL Tween-80 to the above system and mix well. Then continue to add 450 μL of physiological saline to make up 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: ≥ 2.5 mg/mL (5.00 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 25.0 mg/mL clear DMSO stock solution and add it to 900 μL of 20% SBE-β-CD saline solution and mix well. 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9983 mL	9.9916 mL	19.9832 mL
	5 mM	0.3997 mL	1.9983 mL	3.9966 mL
	10 mM	0.1998 mL	0.9992 mL	1.9983 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.