CD73-IN-4 is a selective, highly effective methylene phosphate CD73 with IC50 of 2.6 nM for human CD73. CD73-IN-4 has potential application value in cancer immunology research.

Physicochemical Properties

Molecular Formula	C16H23CLN5O7P
Molecular Weight	463.809883356094
Exact Mass	463.102
CAS #	2216764-29-1
PubChem CID	135348940
Appearance	White to off-white solid powder
LogP	-0.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	30
Complexity	641
Defined Atom Stereocenter Count	4
SMILES	ClC1=NC(=C2C=NN(C2=N1)[C@H]1[C@@H]([C@@H]([C@@H](COCP(=O)(O)O)O1)O)O)NC1CCCC1
InChi Key	IVHVIBKVJIZKOC-RTWAVKEYSA-N
InChi Code	InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1
Chemical Name	[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic 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

ln Vitro	CHO overexpressing hCD73 (IC50 = 2.6 nM) or mCD73 (IC50 = 13) cells demonstrated good potency nM) and the human ovarian cancer cell line SKOV-3 (IC50 = 0.55 nM). CD73-IN-4 (Compound 4a) on soluble hCD73 (IC50 = 0.86 nM) and soluble mouse CD73 (mCD73; IC50 = 3.0 nM). For CD39, A2aR, and NTPDase2, 3 and 8 (IC50 > 10 000 nM), it demonstrates exceptional selectivity [1].
References	[1]. Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors. J Med Chem. 2021 Jan 5.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~269.51 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.48 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 (4.48 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	2.1561 mL	10.7803 mL	21.5606 mL
	5 mM	0.4312 mL	2.1561 mL	4.3121 mL
	10 mM	0.2156 mL	1.0780 mL	2.1561 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.