TH5427 is a promising targeted inhibitor for further studies of NUDT5 activity and ADP-ribose metabolism. TH5427 blocks progesterone-dependent, PAR-derived nuclear ATP synthesis and subsequent chromatin remodeling, gene regulation, and proliferation of breast cancer/tumor cells. NUDT5 was recently identified as a rheostat in hormone-dependent gene regulation and proliferation of breast cancer/tumor cells.

Physicochemical Properties

Molecular Formula	C20H20CL2N8O3
Molecular Weight	491.33
Exact Mass	490.103
CAS #	2253744-56-6
Related CAS #	TH5427 hydrochloride;2253744-57-7
PubChem CID	132472992
Appearance	White to off-white solid powder
LogP	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	33
Complexity	759
Defined Atom Stereocenter Count	0
InChi Key	QXCXMVYVUHVFLP-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3
Chemical Name	7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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

Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells [published correction appears in Nat Commun. 2019 Nov 1;10(1):5050]. Nat Commun. 2018;9(1):250.

Solubility Data

Solubility (In Vitro)

DMSO : ~5 mg/mL (~10.18 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 0.5 mg/mL (1.02 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 5.0 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: ≥ 0.5 mg/mL (1.02 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 5.0 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0353 mL	10.1765 mL	20.3529 mL
	5 mM	0.4071 mL	2.0353 mL	4.0706 mL
	10 mM	0.2035 mL	1.0176 mL	2.0353 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.