WEE1-IN-3 is a potent inhibitor of Wee1 kinase with IC50 <10 nM. WEE1-IN-3 has anti-cancer effect.

Physicochemical Properties

Molecular Formula	C28H31N7O2
Molecular Weight	497.591445207596
Exact Mass	497.253
Elemental Analysis	C, 67.59; H, 6.28; N, 19.70; O, 6.43
CAS #	2272976-28-8
Related CAS #	2272976-28-8
PubChem CID	137471996
Appearance	White to off-white solid powder
LogP	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	37
Complexity	879
Defined Atom Stereocenter Count	0
InChi Key	JSZFIXAMFNNRKS-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H31N7O2/c1-5-13-34-25(36)20-15-29-26(32-24(20)35(34)23-8-6-7-22(31-23)27(2,3)37)30-19-9-10-21-18(14-19)16-33(4)17-28(21)11-12-28/h5-10,14-15,37H,1,11-13,16-17H2,2-4H3,(H,29,30,32)
Chemical Name	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
Synonyms	WEE1-IN-3; WEE1-IN3; WEE1-IN 3
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

Targets	Wee1 kinase (IC50 <10 nM)
ln Vitro	WEE1-IN-3 (Example 1) suppresses the proliferation of cancer cells with IC50 values for H23 cells and SW480 cells with less than 100 nM and 100-1000 nM, respectively [1]. Prior to mitotic entry, G2-M cell cycle checkpoint arrest for ηNA repair involves WEE1 kinase. When there is gastrointestinal stasis, normal cells repair DNA damage. In order to repair DNA, cancer cells frequently have a malfunctioning G2-M checkpoint in addition to a malfunctioning G iS checkpoint. Many forms of cancer have overexpressed WEE1 [1].
References	[1]. 1, 2 - dihydro- 3h- pyrazolo [3, 4 - d] pyrimidin -3 - one analogs. WO2019028008A1.

Solubility Data

Solubility (In Vitro)

DMSO: ~250 mg/mL (~502.4 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.18 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 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. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.18 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0097 mL	10.0484 mL	20.0969 mL
	5 mM	0.4019 mL	2.0097 mL	4.0194 mL
	10 mM	0.2010 mL	1.0048 mL	2.0097 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.