OPN expression inhibitor 1 (Compound 11) is an osteocalcin (osteopontin (OPN)) expression inhibitor that may be utilized in breast cancer research.

Physicochemical Properties

Molecular Formula	C25H33N3O5
Molecular Weight	455.546626806259
Exact Mass	455.242
CAS #	2257492-95-6
PubChem CID	171042953
Appearance	White to yellow solid powder
LogP	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	33
Complexity	708
Defined Atom Stereocenter Count	7
SMILES	C[C@H]1[C@@H](O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@]1([H])[C@@]24OO3)OCC1N=NN(CC2C=CC=CC=2)C=1
InChi Key	QRKZWJMHZFFVGH-UOXUIGFWSA-N
InChi Code	InChI=1S/C25H33N3O5/c1-16-9-10-21-17(2)22(30-23-25(21)20(16)11-12-24(3,31-23)32-33-25)29-15-19-14-28(27-26-19)13-18-7-5-4-6-8-18/h4-8,14,16-17,20-23H,9-13,15H2,1-3H3/t16-,17-,20+,21+,22?,23-,24-,25-/m1/s1
Chemical Name	1-benzyl-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazole
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]. 1,2,3-Triazole tethered 1,2,4-trioxanes: Studies on their synthesis and effect on osteopontin expression in MDA-MB-435 breast cancer cells. Eur J Med Chem. 2020 Jan 15;186:111908.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (219.51 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.49 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 (5.49 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), suspension 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 (5.49 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	2.1951 mL	10.9757 mL	21.9515 mL
	5 mM	0.4390 mL	2.1951 mL	4.3903 mL
	10 mM	0.2195 mL	1.0976 mL	2.1951 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.