BAY-8400 is an orally bioactive, potent and specific DNA-dependent protein kinase (DNA-PK) inhibitor (IC50=81 nM). BAY-8400 may be used in cancer research.

Physicochemical Properties

Molecular Formula	C21H17F2N5O
Molecular Weight	393.39
Exact Mass	393.14
Elemental Analysis	C, 64.12; H, 4.36; F, 9.66; N, 17.80; O, 4.07
CAS #	2763602-59-9
PubChem CID	162366965
Appearance	Off-white to light yellow solid powder
Density	1.45±0.1 g/cm3(Predicted)
LogP	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	29
Complexity	606
Defined Atom Stereocenter Count	0
SMILES	FC([H])(C1=C([H])N=C([H])C(=C1[H])C1C([H])=C([H])C2=C(C=1[H])N1C(C([H])=N2)=NN=C1C1=C([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])F
InChi Key	ATKHYZXUMVNCIO-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H17F2N5O/c22-20(23)16-8-15(10-24-11-16)14-3-4-17-18(9-14)28-19(12-25-17)26-27-21(28)13-2-1-6-29-7-5-13/h2-4,8-12,20H,1,5-7H2
Chemical Name	8-[5-(difluoromethyl)pyridin-3-yl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
Synonyms	BAY-8400; BAY8400; BAY 8400;
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	IC50: 81 nM (DNA-PK)[1]
ln Vivo	BAY-8400 boosts antitumor efficaciousness at 150 mg/kg or po. Oral bioavailability and cross-species water solubility are demonstrated by BAY-8400 [1].
References	[1]. BAY-8400: A Novel Potent and Selective DNA-PK Inhibitor which Shows Synergistic Efficacy in Combination with Targeted Alpha Therapies [published online ahead of print, 2021 Aug 24]. J Med Chem. 2021;10.1021/acs.jmedchem.1c00762.

Solubility Data

Solubility (In Vitro)

DMSO : 62.5 mg/mL (158.88 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.29 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	2.5420 mL	12.7100 mL	25.4201 mL
	5 mM	0.5084 mL	2.5420 mL	5.0840 mL
	10 mM	0.2542 mL	1.2710 mL	2.5420 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.