CNT2 inhibitor-1 is a potent inhibitor of concentrator nucleoside transporter 2 (CNT2) with IC50 of 640 nM for human CNT2.

Physicochemical Properties

Molecular Formula	C23H24N6O4
Molecular Weight	448.474464416504
Exact Mass	448.185
CAS #	880155-70-4
PubChem CID	59460354
Appearance	Off-white to light yellow solid powder
LogP	2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	33
Complexity	632
Defined Atom Stereocenter Count	4
SMILES	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=NC4=C(N=CN=C4N3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChi Key	YJLIKUSWRSEPSM-WGQQHEPDSA-N
InChi Code	InChI=1S/C23H24N6O4/c24-20-17-21(27-12-26-20)29(22-19(32)18(31)16(11-30)33-22)23(28-17)25-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,18-19,22,30-32H,10-11H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
Chemical Name	(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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

CNT2 inhibitor-1 (compound 48) has an inhibitory activity that is 81 times stronger than that of compound 12, the parent molecule. Furthermore, compared to well-known hCNT2 inhibitors such as phloridzin, 7,8,3'-trihydroxyflavone, and 2'-deoxy-5-fluorouridine, CNT2 inhibitor-1 exhibits an inhibitory action that is 1500 times stronger [1]. Although compound 1, or CNT2 inhibitor-1, is an effective inhibitor, its solubility is low [2].

References

[1]. Identification of 8-aminoadenosine derivatives as a new class of human concentrative nucleoside transporter 2 inhibitors. ACS Med Chem Lett. 2015 Jan 28;6(3):244-8.

Solubility Data

Solubility (In Vitro)

DMSO : ~75 mg/mL (~167.24 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.57 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 (5.57 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 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.2298 mL	11.1490 mL	22.2980 mL
	5 mM	0.4460 mL	2.2298 mL	4.4596 mL
	10 mM	0.2230 mL	1.1149 mL	2.2298 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.