Autotaxin-IN-3 is an inhibitor (blocker/antagonist) of Autotaxin (ATX) with IC50 of 2.4 nM, developed from compound 33 in patent WO2018212534A1.

Physicochemical Properties

Molecular Formula	C22H21N9O2
Molecular Weight	443.461242437363
Exact Mass	443.181
CAS #	2156655-68-2
PubChem CID	141724181
Appearance	Light yellow to yellow solid powder
Density	1.482±0.06 g/cm3(Predicted)
Boiling Point	807.6±75.0 °C(Predicted)
LogP	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	33
Complexity	677
Defined Atom Stereocenter Count	0
InChi Key	YJLUBHOZZTYQIP-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H21N9O2/c32-20(31-6-5-17-18(12-31)27-30-26-17)9-19-28-29-21(33-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16H,5-9,12H2,(H,23,24,25)(H,26,27,30)
Chemical Name	2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
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	An enzyme called autocrine motility factor raises the level of lysophosphatidic acid in plasma and ascites. As a physiologically active signaling molecule, it is a significant secreted enzyme that changes lysophosphatidylcholine (LPC) into lysophosphatidic acid (LPA) [1].
References	[1]. NOVEL COMPOUNDS AS AUTOTAXIN INHIBITORS AND PHARMACEUTICAL COMPOSITIONS COMPRISING THE SAME. Patent O2018212534A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~563.75 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.69 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 (4.69 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 20.8 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (4.69 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	2.2550 mL	11.2750 mL	22.5499 mL
	5 mM	0.4510 mL	2.2550 mL	4.5100 mL
	10 mM	0.2255 mL	1.1275 mL	2.2550 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.