Btk inhibitor 2 (BGB-3111 analog) is a Bruton's tyrosine kinase (BTK) inhibitor disclosed in patent US 20170224688 A1.

Physicochemical Properties

Molecular Formula	C24H25N5O3
Molecular Weight	431.487004995346
Exact Mass	431.195
CAS #	1558036-85-3
PubChem CID	75204377
Appearance	White to off-white solid powder
LogP	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	32
Complexity	675
Defined Atom Stereocenter Count	1
SMILES	N1([C@@H]2CCCN(C(=O)C=C)C2)C(N)=C(C(N)=O)C(C2=CC=C(OC3=CC=CC=C3)C=C2)=N1
InChi Key	WTLRSSATGYETCG-QGZVFWFLSA-N
InChi Code	InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
Chemical Name	5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
Synonyms	Btk inhibitor-2; Btk-inhibitor-2
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

References

[1]. Cecile M. Krejsa. Methods of Using BTK Inhibitors to Treat Dermatoses. US 20170224688 A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~115.88 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.79 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 25.0 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: ≥ 2.5 mg/mL (5.79 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 25.0 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: ≥ 2.5 mg/mL (5.79 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	2.3176 mL	11.5878 mL	23.1755 mL
	5 mM	0.4635 mL	2.3176 mL	4.6351 mL
	10 mM	0.2318 mL	1.1588 mL	2.3176 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.