BI-2545 is a highly efficient autotaxin (ATX) inhibitor that can significantly reduce LPA levels, with IC50s of 2.2 nM and 3.4 nM for ATX in humans and rats respectively.

Physicochemical Properties

Molecular Formula	C23H19F6N5O3
Molecular Weight	527.4191
Exact Mass	527.139
CAS #	2162961-71-7
PubChem CID	131953432
Appearance	Off-white to light yellow solid powder
LogP	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	37
Complexity	839
Defined Atom Stereocenter Count	2
SMILES	FC(C1C([H])=C(C(F)(F)F)C([H])=C(C=1[H])C([H])([H])OC(N1C([H])([H])[C@@]2([H])C([H])(C([H])([H])N([H])C(C3C([H])=C([H])C4C(C=3[H])=NN([H])N=4)=O)[C@@]2([H])C1([H])[H])=O)(F)F
InChi Key	ZDOBSAPHUUUOHX-ALOPSCKCSA-N
InChi Code	InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15?,16-,17+
Chemical Name	[3,5-bis(trifluoromethyl)phenyl]methyl (1R,5S)-6-[(2H-benzotriazole-5-carbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
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 IC50 values of 29 nM and 96 nM, respectively, BI-2545 demonstrated good efficacy in LPA and rat whole blood assays [1].
ln Vivo	The in vivo efficaciousness of BI-2545 (10 mg/kg; oral) in decreasing LPA is strong and long-lasting [1]. BI-2545 (10 mg/kg; oral) has a half-life of t1/2=3.4 hours [1].
Animal Protocol	Animal/Disease Models: Rat[1] Doses: 10 mg/kg Route of Administration: Oral Experimental Results:The total amount of plasma LPA species was diminished by up to 90%.
References	[1]. Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo. ACS Medicinal Chemistry Letters, 8(12), 1252–1257.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~474.01 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.94 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 (3.94 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	1.8960 mL	9.4801 mL	18.9602 mL
	5 mM	0.3792 mL	1.8960 mL	3.7920 mL
	10 mM	0.1896 mL	0.9480 mL	1.8960 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.