3BrB-PP1 is an ATP competitive analog. 3BrB-PP1 specifically inhibits the activity of protein kinases mutated in the ATP-binding pocket.

Physicochemical Properties

Molecular Formula	C16H18BRN5
Molecular Weight	360.25
Exact Mass	359.075
CAS #	956025-99-3
PubChem CID	24865027
Appearance	White to off-white solid powder
LogP	4.098
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Complexity	385
Defined Atom Stereocenter Count	0
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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]. Fission Yeast NDR/LATS Kinase Orb6 Regulates Exocytosis via Phosphorylation of the Exocyst Complex. Cell Rep. 2019 Feb 5;26(6):1654-1667.e7. [2]. Remodeling of the Fission Yeast Cdc42 Cell-Polarity Module via the Sty1 p38 Stress-Activated Protein Kinase Pathway. Curr Biol. 2016 Nov 7;26(21):2921-2928.

Additional Infomation

3-BrB-PP1 is a member of the class of pyrazolopyrimidines that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 3-bromobenzyl substituents at positions 1 and 3 respectively. It is an ATP-competitive inhibitor of CDPK1 and AKT kinase. It has a role as an antiparasitic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrazolopyrimidine, a member of bromobenzenes and an aromatic amine.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (277.59 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.94 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 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 (6.94 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 (6.94 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 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	2.7759 mL	13.8793 mL	27.7585 mL
	5 mM	0.5552 mL	2.7759 mL	5.5517 mL
	10 mM	0.2776 mL	1.3879 mL	2.7759 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.