ATX inhibitor 1 is a potent inhibitor of ATX (IC50=1.23 nM, FS-3; 2.18 nM, bis-pNPP).

Physicochemical Properties

Molecular Formula	C21H23CL2N2O6P
Molecular Weight	501.296884775162
Exact Mass	500.07
Elemental Analysis	C, 50.32; H, 4.62; Cl, 14.14; N, 5.59; O, 19.15; P, 6.18
CAS #	2225892-70-4
PubChem CID	137628644
Appearance	White to off-white solid powder
LogP	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	32
Complexity	682
Defined Atom Stereocenter Count	0
InChi Key	CYOVYGWNDHLPBF-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)
Chemical Name	[4-[[1-[(3,5-dichlorophenyl)methoxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methylphosphonic acid
Synonyms	ATX inhibitor 1; 2225892-70-4; CHEMBL4217352
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]. Discovery and optimization of ATX inhibitors via modeling, synthesis and biological evaluation. Eur J Med Chem. 2018 Mar 25;148:397-409.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~498.70 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.15 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 (4.15 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 (4.15 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	1.9948 mL	9.9741 mL	19.9481 mL
	5 mM	0.3990 mL	1.9948 mL	3.9896 mL
	10 mM	0.1995 mL	0.9974 mL	1.9948 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.