SOCE inhibitor 1 is a calcium store-regulated calcium channel inhibitor (antagonist) with IC50 of 4.4 μM.

Physicochemical Properties

Molecular Formula	C25H22F3N5O4
Molecular Weight	513.47
Exact Mass	513.162
CAS #	2169316-15-6
PubChem CID	132212016
Appearance	White to pink solid powder
LogP	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Heavy Atom Count	37
Complexity	795
Defined Atom Stereocenter Count	0
SMILES	C(C(C)OC(C1C=NN(C2C=CC(=CC=2)N2N=NC(C3C=CC=C(C=3)C(=O)O)=C2)C=1C(F)(F)F)=O)CC
InChi Key	ZAJXAJYMOCWUGX-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H22F3N5O4/c1-3-5-15(2)37-24(36)20-13-29-33(22(20)25(26,27)28)19-10-8-18(9-11-19)32-14-21(30-31-32)16-6-4-7-17(12-16)23(34)35/h4,6-15H,3,5H2,1-2H3,(H,34,35)
Chemical Name	3-[1-[4-[4-pentan-2-yloxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
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

References

[1]. Pyrtriazoles, a Novel Class of Store-Operated Calcium Entry Modulators: Discovery, Biological Profiling, and in Vivo Proof-of-Concept Efficacy in Acute Pancreatitis. J Med Chem. 2018 Nov 8;61(21):9756-9783.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~194.75 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (4.87 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 (4.87 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	1.9475 mL	9.7377 mL	19.4753 mL
	5 mM	0.3895 mL	1.9475 mL	3.8951 mL
	10 mM	0.1948 mL	0.9738 mL	1.9475 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.