Atuzabrutinib (SAR 444727) is a potent, selective and reversible Btk inhibitor. Atuzabrutinib inhibits neutrophil recruitment by inhibiting macrophage antigen-1 signaling.

Physicochemical Properties

Molecular Formula	C30H30FN7O2
Molecular Weight	539.603309154511
Exact Mass	539.244
CAS #	1581714-49-9
PubChem CID	73438222
Appearance	White to off-white solid powder
LogP	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	40
Complexity	971
Defined Atom Stereocenter Count	1
SMILES	NC1N=CN=C2N([C@@H]3CCCN(C(=O)/C(/C#N)=C/C(C)(C)C)C3)N=C(C3C=CC(OC4C=CC=CC=4)=CC=3F)C=12
InChi Key	KZMQPYCXSAGLTB-ZWUNQBBJSA-N
InChi Code	InChI=1S/C30H30FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(17-37)38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20H,7-8,13,17H2,1-3H3,(H2,33,34,35)/b19-15+/t20-/m1/s1
Chemical Name	(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
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 Vivo	In a model of sterile liver injury, PRN473 (20 mg/kg) greatly lowers intravascular crawling and neutrophil recruitment into inflamed tissue, down to levels observed in animals lacking Btk[1].
References	[1]. PRN473, an inhibitor of Bruton's tyrosine kinase, inhibits neutrophil recruitment via inhibition of macrophage antigen-1 signalling. Br J Pharmacol. 2018;175(3):429-439.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (185.32 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.63 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 25.0 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	1.8532 mL	9.2661 mL	18.5322 mL
	5 mM	0.3706 mL	1.8532 mL	3.7064 mL
	10 mM	0.1853 mL	0.9266 mL	1.8532 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.