USP1-IN-2 (Compound I-193) is a potent inhibitor of USP1 with IC50 of less than 50 nM.

Physicochemical Properties

Molecular Formula	C26H22F4N6O
Molecular Weight	510.49
Exact Mass	510.179
CAS #	2098212-05-4
PubChem CID	129140207
Appearance	White to off-white solid powder
LogP	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	37
Complexity	806
Defined Atom Stereocenter Count	0
SMILES	N1C2C(=NC(C3=CC=CC(F)=C3C(C)C)=NC=2)N(CC2=CC=C(C3N(C)C=C(C(F)(F)F)N=3)C=C2)C1=O
InChi Key	DCXQZTACMIBGMC-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H22F4N6O/c1-14(2)21-17(5-4-6-18(21)27)22-31-11-19-24(34-22)36(25(37)32-19)12-15-7-9-16(10-8-15)23-33-20(13-35(23)3)26(28,29)30/h4-11,13-14H,12H2,1-3H3,(H,32,37)
Chemical Name	2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-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]. Purinones as ubiquitin-specific protease 1 inhibitors. Patent US20170145012A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~62.5 mg/mL (~122.43 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.07 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9589 mL	9.7945 mL	19.5890 mL
	5 mM	0.3918 mL	1.9589 mL	3.9178 mL
	10 mM	0.1959 mL	0.9795 mL	1.9589 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.