Glutaminase-IN-1 (CB839 analogue) is an analogue of CB839 and an allosteric inhibitor of 1,3,4-selenodiazorenal glutaminase (KGA) with IC50 of 1 nM. Glutaminase-IN-1 (CB839 analogue) has enhanced cellular uptake and anti-tumor activity.

Physicochemical Properties

Molecular Formula	C26H24F3N7O3SE
Molecular Weight	618.469074249268
Exact Mass	619.105
CAS #	2247127-79-1
PubChem CID	137319720
Appearance	Light yellow to yellow solid powder
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Heavy Atom Count	40
Complexity	812
Defined Atom Stereocenter Count	0
SMILES	[Se]1C(NC(CC2C=CC=CN=2)=O)=NN=C1CCCCC1=CC=C(N=N1)NC(CC1C=CC=C(C=1)OC(F)(F)F)=O
InChi Key	KWZUDGWKTNIKJY-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H24F3N7O3Se/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
Chemical Name	N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
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

ln Vitro	CB839, an allosteric framework of kidney-type glutaminase (KGA) containing 1,3,4-oxadiazole, contains the amino acid glutaminase-IN-1 (CPD20), which has an IC50 of 1 nM. Tumor anti-activity and cell feeding are enhanced by glutaminase-IN-1. In comparison to the comparable BPTES, the IC50 values of glutaminase-IN-1 in A549, H2, Caki-1, and HCT116 cell lines were 17 nM, 6.78 μM, 19 nM, and 9 nM, respectively. CB839 has superior KGA inhibitory action [1].
ln Vivo	Glutaminase-IN-1 (10 mg/kg, sc) reduced HCT116 tumor size and weight, and statistical analysis showed that CPD20 had a statistically significant 40% reduction in tumor weight. Glutaminase-IN-1 can greatly lengthen the survival of H22 mice [1].
References	[1]. Novel 1,3,4-Selenadiazole Containing Kidney-Type Glutaminase Inhibitors Showed Improved Cellular Uptake and Antitumor Activity. J Med Chem. 2018 Dec 13.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~202.11 mM) H2O : ~2 mg/mL (~3.23 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.36 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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 2: ≥ 1.44 mg/mL (2.33 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 14.4 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.6169 mL	8.0845 mL	16.1689 mL
	5 mM	0.3234 mL	1.6169 mL	3.2338 mL
	10 mM	0.1617 mL	0.8084 mL	1.6169 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.