DX3-213B is a potent, oral active oxidative phosphorylation (OXPHOS) complex I (complex I) inhibitor (IC50=3.6 nM). DX3-213B impairs ATP production (IC50=11 nM) and prevents MIA PaCa-2 cell growth (GI50=11 nM). DX3-213B for pancreatic cancer research.

Physicochemical Properties

Molecular Formula	C20H28F2N2O5S2
Molecular Weight	478.57
Exact Mass	478.14
CAS #	2749555-66-4
PubChem CID	162365370
Appearance	White to off-white solid powder
LogP	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	31
Complexity	847
Defined Atom Stereocenter Count	1
SMILES	S(C1C=CC(S(=O)(=O)C(C)C)=CC=1)(N1CCC[C@@H](C(N2CCC(F)(F)CC2)=O)C1)(=O)=O
InChi Key	HLSJMSNPBRGRGL-MRXNPFEDSA-N
InChi Code	InChI=1S/C20H28F2N2O5S2/c1-15(2)30(26,27)17-5-7-18(8-6-17)31(28,29)24-11-3-4-16(14-24)19(25)23-12-9-20(21,22)10-13-23/h5-8,15-16H,3-4,9-14H2,1-2H3/t16-/m1/s1
Chemical Name	(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-propan-2-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
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]. Multiparameter Optimization of Oxidative Phosphorylation Inhibitors for the Treatment of Pancreatic Cancer. J Med Chem. 2022;65(4):3404-3419.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~261.19 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.35 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 20.8 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: ≥ 2.08 mg/mL (4.35 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 20.8 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: ≥ 2.08 mg/mL (4.35 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0896 mL	10.4478 mL	20.8956 mL
	5 mM	0.4179 mL	2.0896 mL	4.1791 mL
	10 mM	0.2090 mL	1.0448 mL	2.0896 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.