ATR-IN-4 is a potent ATR inhibitor. ATR-IN-4 suppresses the growth of human prostate cancer cell DU145 and human lung cancer cell NCI-H460, with IC50 of 130.9 nM and 41.33 nM respectively. (disclosed in patent CN112142744A, compound 13).

Physicochemical Properties

Molecular Formula	C18H20N8O
Molecular Weight	364.40
Exact Mass	364.176
CAS #	2574545-45-0
PubChem CID	155438987
Appearance	Light yellow to yellow solid powder
LogP	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	27
Complexity	524
Defined Atom Stereocenter Count	1
SMILES	C12=CN=C(C3C=CNN=3)N1N=C(N1CCOC[C@H]1C)C=C2C1N(C)N=CC=1
InChi Key	BUTVLOCHWATRAS-GFCCVEGCSA-N
InChi Code	InChI=1S/C18H20N8O/c1-12-11-27-8-7-25(12)17-9-13(15-4-6-21-24(15)2)16-10-19-18(26(16)23-17)14-3-5-20-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22)/t12-/m1/s1
Chemical Name	(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-7-(1H-pyrazol-5-yl)imidazo[1,5-b]pyridazin-2-yl]morpholine
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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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]. Substituted fused heteroaromatic bicyclic compounds as kinase inhibitors and uses thereof. CN112142744A.

Solubility Data

Solubility (In Vitro)

DMSO : 25 mg/mL (68.61 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.86 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 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (6.86 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 25.0 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	2.7442 mL	13.7212 mL	27.4424 mL
	5 mM	0.5488 mL	2.7442 mL	5.4885 mL
	10 mM	0.2744 mL	1.3721 mL	2.7442 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.