BAY-252 is a potent branched-chain amino acid (AA) transaminase 1 and 2 (BCAT1, BCAT2) inhibitor (antagonist) with IC50 of 2 μM each. BAY-252 can also be used as a chemical probe. BAY-252 may be used in cancer research.

Physicochemical Properties

Molecular Formula	C22H14CLF3N2O3
Molecular Weight	446.806375026703
Exact Mass	446.064
CAS #	2639638-67-6
Related CAS #	BAY-069;2639638-66-5;BAY-5000;2639435-48-4
PubChem CID	155555842
Appearance	Off-white to light yellow solid powder
LogP	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	31
Complexity	744
Defined Atom Stereocenter Count	0
SMILES	ClC1=C(C=C(C2C=CC=CC=21)N1C(C=C(C(F)(F)F)NC1=O)=O)OC1C=CC=CC=1C
InChi Key	UNSHMXUHOHBLIQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-11H,1H3,(H,27,30)
Chemical Name	3-[4-chloro-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
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	With an IC50 value of 2 μM, BAY-252 suppresses the growth of MDA-MB-231 cells[1].
References	[1]. BCAT team. Dual BCAT1/2 Probe BAY-069. June, 2th 2020.

Solubility Data

Solubility (In Vitro)

DMSO: 130 mg/mL (290.95 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 3.25 mg/mL (7.27 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 32.5 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 3.25 mg/mL (7.27 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 32.5 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	2.2381 mL	11.1904 mL	22.3809 mL
	5 mM	0.4476 mL	2.2381 mL	4.4762 mL
	10 mM	0.2238 mL	1.1190 mL	2.2381 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.