JWG-071 is the first reported chemical probe selective for ERK5 kinase. JWG-071 increases ERK5 activity and BRD4 selectivity. JWG-071 will be a much-needed chemical probe for deconvolution of ERK5 and BRD4 pharmacology.

Physicochemical Properties

Molecular Formula	C34H44N8O3
Molecular Weight	612.764966964722
Exact Mass	612.35
Elemental Analysis	C, 66.64; H, 7.24; N, 18.29; O, 7.83
CAS #	2250323-50-1
Related CAS #	2250323-50-1
PubChem CID	131842089
Appearance	Light yellow to yellow solid powder
LogP	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	45
Complexity	1000
Defined Atom Stereocenter Count	0
InChi Key	ACWOMSOYIIVIRV-UHFFFAOYSA-N
InChi Code	InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)
Chemical Name	11-butan-2-yl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms	JWG-071; JWG071; JWG 071
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	ERK5 (IC50 = 88 nM)
ln Vitro	JWG-071 has an IC50 of 88 and 109 nM, respectively, which inhibits ERK5 and LRRK2[1].
References	[1]. Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinonesas Inhibitors of Kinases and Bromodomains. ACS Chem Biol. 2018 Sep 21;13(9):2438-2448

Solubility Data

Solubility (In Vitro)

DMSO: ~100 mg/mL (~163.2 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.08 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 25.0 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: ≥ 2.5 mg/mL (4.08 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 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: ≥ 2.5 mg/mL (4.08 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 25.0 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	1.6319 mL	8.1597 mL	16.3193 mL
	5 mM	0.3264 mL	1.6319 mL	3.2639 mL
	10 mM	0.1632 mL	0.8160 mL	1.6319 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.