ERK1/2 inhibitor 7 is a potent ERK inhibitor (antagonist) with IC50 of 0.94 nM for ERK2.

Physicochemical Properties

Molecular Formula	C23H22FN7OS
Molecular Weight	463.530485630035
Exact Mass	463.159
CAS #	2648455-13-2
PubChem CID	156462961
Appearance	Yellow to orange solid powder
LogP	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	33
Complexity	729
Defined Atom Stereocenter Count	0
SMILES	S1C2C(C)(C)N(CC3=CC=CC(F)=C3)C(=O)C=2N=C1C1C(C)=CN=C(NC2N(C)N=CC=2)N=1
InChi Key	FJGLPZZZNWMMII-UHFFFAOYSA-N
InChi Code	InChI=1S/C23H22FN7OS/c1-13-11-25-22(27-16-8-9-26-30(16)4)29-17(13)20-28-18-19(33-20)23(2,3)31(21(18)32)12-14-6-5-7-15(24)10-14/h5-11H,12H2,1-4H3,(H,25,27,29)
Chemical Name	5-[(3-fluorophenyl)methyl]-6,6-dimethyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolo[3,4-d][1,3]thiazol-4-one
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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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]. WO2021110168A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~10 mg/mL (~21.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (2.16 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (2.16 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 10.0 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: ≥ 1 mg/mL (2.16 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 10.0 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	2.1574 mL	10.7868 mL	21.5736 mL
	5 mM	0.4315 mL	2.1574 mL	4.3147 mL
	10 mM	0.2157 mL	1.0787 mL	2.1574 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.