hSMG-1 inhibitor 11e is a potent and specific hSMG-1 kinase inhibitor (antagonist) with IC50 of <0.05 nM. hSMG-1 inhibitor 11e is 900-fold more selective for hSMG-1 than mTOR (IC50 of 45 nM), PI3Kα/γ (IC50 of 61 nM and 92 nM) and CDK1/CDK2 (IC50 of 32 μM and 7.1 μM).

Physicochemical Properties

Molecular Formula	C26H27N7O3S
Molecular Weight	517.60268330574
Exact Mass	517.189
CAS #	1402452-10-1
PubChem CID	71458574
Appearance	White to light yellow solid powder
LogP	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	37
Complexity	844
Defined Atom Stereocenter Count	0
SMILES	S(C1C=C(C=CC=1C)NC1N=CC=C(C2C=CN=C(C=2)C2C=CC(=CC=2)NC(NC)=O)N=1)(N(C)C)(=O)=O
InChi Key	FOFHDVOENOAIGR-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H27N7O3S/c1-17-5-8-21(16-24(17)37(35,36)33(3)4)30-25-29-14-12-22(32-25)19-11-13-28-23(15-19)18-6-9-20(10-7-18)31-26(34)27-2/h5-16H,1-4H3,(H2,27,31,34)(H,29,30,32)
Chemical Name	1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methylurea
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

Targets	hSMG-1 <0.05 nM (IC50) mTOR 45 nM (IC50) PI3Kα 61 nM (IC50) PI3Kγ 92 nM (IC50) CDK1 32 μM (IC50) CDK2 7.1 μM (IC50)
ln Vitro	hSMG-1 kinase is involved in both the cellular genotoxic stress response and nonsense-mediated RNA decay (NMD), two extremely conserved RNA surveillance pathways. Dysregulation of cellular responses to stress can result in chemotherapy resistance and tumor progression, making hSMG-1 a viable target for cancer treatment [1].
References	[1]. Identification of pyrimidine derivatives as hSMG-1 inhibitors. Bioorg Med Chem Lett. 2012 Nov 1;22(21):6636-41.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (96.60 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (9.66 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 50.0 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: 5 mg/mL (9.66 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 50.0 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9320 mL	9.6600 mL	19.3199 mL
	5 mM	0.3864 mL	1.9320 mL	3.8640 mL
	10 mM	0.1932 mL	0.9660 mL	1.9320 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.