JNK-IN-7 is a potent JNK inhibitor, inhibiting JNK1, JNK2 and JNK3 with IC50 of 1.5, 2 and 0.7 nM respectively.

Physicochemical Properties

Molecular Formula	C28H27N7O2
Molecular Weight	493.57
Exact Mass	493.222
Elemental Analysis	C, 68.14; H, 5.51; N, 19.87; O, 6.48
CAS #	1408064-71-0
Related CAS #	1408064-71-0
PubChem CID	57340685
Appearance	White to gray solid powder
Density	1.3±0.1 g/cm3
Index of Refraction	1.694
LogP	2.33
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	37
Complexity	753
Defined Atom Stereocenter Count	0
SMILES	O=C(C1C([H])=C([H])C([H])=C(C=1[H])N([H])C(/C(/[H])=C(\[H])/C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=O)N([H])C1C([H])=C([H])C(=C([H])C=1[H])N([H])C1=NC([H])=C([H])C(C2=C([H])N=C([H])C([H])=C2[H])=N1
InChi Key	RADRIIWGHYFWPP-WEVVVXLNSA-N
InChi Code	InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
Chemical Name	3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Synonyms	JNK inhibitor; JNK IN 7; JNK-IN-7; JNKIN7
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	JNK3 (IC50 = 0.7 nM); JNK1 (IC50 = 1.5 nM); JNK2 (IC50 = 2 nM)
ln Vitro	JNK-IN-7 is a relatively selective JNK inhibitor in cells. JNK-IN-7 binds to IRAK1 (IC50 = 14.1 nM), YSK4 (IC50 = 4.8 nM), ERK3 (IC50 = 22 nM), PIK3C3, PIP5K3, and PIP4K2C in addition to JNK 1, 2, and 3[1]. It has been shown that TNF stimulation for 24 and 48 hours significantly reduces the expression of divalent metal-ion transporter 1 (DMT1) in HCT116, while JNK-IN-7 can significantly reverse the decrease. While JNK-IN-7 can significantly suppress this function, TNF can down-regulate DMT1 expression[2].
Cell Assay	In DMEM medium, intestinal epithelial cell line (HCT116) is cultured. JNK-IN-7 (1 μM), NF-κB inhibitor (BAY 11-7082, 1 μM), and caspase-3/8 inhibitor (Z-DEVD-FMK, 50 μM) are also added to the culture medium in order to identify the mechanisms of TNF involved in controlling DMT1 expression. Cells are then collected after 48 hours of culture in order to use qRT-PCR to find DMT1 expression[2].
References	[1]. Discovery of Potent and Selective Covalent Inhibitors of JNK. Chem Biol. 2012 Jan 27;19(1):140-54. [2]. Divalent metal-ion transporter 1 is decreased in intestinal epithelial cells and contributes to the anemia in inflammatory bowel disease. Sci Rep. 2015 Nov 17;5:16344.

Solubility Data

Solubility (In Vitro)

DMSO: 33.3~50 mg/mL (67.5~101.3 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.75 mg/mL (5.57 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 27.5 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: 2.75 mg/mL (5.57 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 27.5 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0261 mL	10.1303 mL	20.2606 mL
	5 mM	0.4052 mL	2.0261 mL	4.0521 mL
	10 mM	0.2026 mL	1.0130 mL	2.0261 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.