ATG7-IN-2 (Compound 1) is a potent ATG7 inhibitor (antagonist) with IC50 of 0.089 μM. ATG7-IN-2 inhibits the autophagy marker LC3B.

Physicochemical Properties

Molecular Formula	C11H16N6O7S
Molecular Weight	376.345740318298
Exact Mass	376.08
CAS #	2226227-75-2
PubChem CID	134501092
Appearance	White to off-white solid powder
LogP	-2.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Heavy Atom Count	25
Complexity	576
Defined Atom Stereocenter Count	4
SMILES	O[C@@H]1[C@@H]([C@H](O[C@H]1N1N=C(C2=C(N=CN=C12)N)OC)COS(=O)(=O)N)O
InChi Key	SVHOPJCSYNTLAH-RPKMEZRRSA-N
InChi Code	InChI=1S/C11H16N6O7S/c1-22-10-5-8(12)14-3-15-9(5)17(16-10)11-7(19)6(18)4(24-11)2-23-25(13,20)21/h3-4,6-7,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t4-,6-,7-,11-/m1/s1
Chemical Name	[(2R,3S,4R,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
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 pyrazolopyrimidine sulfamates as ATG7 inhibitors. Bioorg Med Chem. 2020 Oct 1;28(19):115681.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~265.71 mM) H2O : ~0.5 mg/mL (~1.33 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 25 mg/mL (66.43 mM) in Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 25 mg/mL (66.43 mM) in 20% HP-β-CD in Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; Need ultrasonic and adjust pH to 4 with 1M HCl. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O 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	2.6571 mL	13.2855 mL	26.5710 mL
	5 mM	0.5314 mL	2.6571 mL	5.3142 mL
	10 mM	0.2657 mL	1.3286 mL	2.6571 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.