Werner syndrome RecQ helicase-IN-1 (example 42) is a novel DNA helicase (WRN) inhibitor for Werner syndrome RecQ that has potential applications in cancer research.

Physicochemical Properties

Molecular Formula	C31H31CLF3N9O5
Molecular Weight	702.08335518837
Exact Mass	701.21
CAS #	2869954-34-5
PubChem CID	166140536
Appearance	White to light yellow solid powder
LogP	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Heavy Atom Count	49
Complexity	1330
Defined Atom Stereocenter Count	0
SMILES	C12=NC(C3=CCOCC3)=NN1C(=O)C(N1CCN(C(C3C(O)=C(C)N=CN=3)=O)CC1)=C(CC)N2CC(NC1=CC=C(C(F)(F)F)C=C1Cl)=O
InChi Key	XKYVECRUZPCRQR-UHFFFAOYSA-N
InChi Code	InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
Chemical Name	N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
Synonyms	Werner syndrome RecQ helicase-IN-1
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	For WRN ATPase, Werner syndrome RecQ helicase-IN-1 (example 42) has an IC50 value of 100 nM, and for SW48 and DLD1 WRN-KO cell lines, it has GI50 values of 50 nM and >10 μM, respectively[1].
References	[1]. Triazolo-pyrimidine analogues for treating diseases connected to the inhibiton of werner syndrome recq helicase (wrn). WO2022249060.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~142.4 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (3.56 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 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.4243 mL	7.1217 mL	14.2434 mL
	5 mM	0.2849 mL	1.4243 mL	2.8487 mL
	10 mM	0.1424 mL	0.7122 mL	1.4243 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.