USP7-IN-3 (Compound 5) is a potent and specific allosteric ubiquitin-specific proteinase 7 (USP7) inhibitor.

Physicochemical Properties

Molecular Formula	C29H31F3N6O3
Molecular Weight	568.590056657791
Exact Mass	568.24
CAS #	2202738-42-7
PubChem CID	131750088
Appearance	White to off-white solid powder
LogP	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	41
Complexity	958
Defined Atom Stereocenter Count	1
SMILES	FC([C@@H](C1C=CC=CC=1)CC(N1CCC(CN2C=NC3=C(C4C=CC(CN)=CC=4)N(C)N=C3C2=O)(CC1)O)=O)(F)F
InChi Key	RLPQYKGBXQQARM-JOCHJYFZSA-N
InChi Code	InChI=1S/C29H31F3N6O3/c1-36-26(21-9-7-19(16-33)8-10-21)24-25(35-36)27(40)38(18-34-24)17-28(41)11-13-37(14-12-28)23(39)15-22(29(30,31)32)20-5-3-2-4-6-20/h2-10,18,22,41H,11-17,33H2,1H3/t22-/m1/s1
Chemical Name	3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
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 characterization of highly potent and selective allosteric USP7 inhibitors. Nat Chem Biol. 2018 Feb;14(2):118-125.

Solubility Data

Solubility (In Vitro)

DMSO : ~90 mg/mL (~158.29 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 4.5 mg/mL (7.91 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 45.0 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: ≥ 4.5 mg/mL (7.91 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 45.0 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	1.7587 mL	8.7937 mL	17.5874 mL
	5 mM	0.3517 mL	1.7587 mL	3.5175 mL
	10 mM	0.1759 mL	0.8794 mL	1.7587 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.