BGG463 (K03859) is an orally bioactive inhibitor of type II CDK2.

Physicochemical Properties

Molecular Formula	C30H29F3N6O3
Molecular Weight	578.584876775742
Exact Mass	578.225
CAS #	890129-26-7
PubChem CID	67406169
Appearance	Light yellow to yellow solid powder
Density	1.4±0.1 g/cm3
Boiling Point	669.0±55.0 °C at 760 mmHg
Flash Point	358.4±31.5 °C
Vapour Pressure	0.0±2.0 mmHg at 25°C
Index of Refraction	1.646
LogP	4.96
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Heavy Atom Count	42
Complexity	917
Defined Atom Stereocenter Count	0
InChi Key	MZZJNOOADWVFPD-UHFFFAOYSA-N
InChi Code	InChI=1S/C30H29F3N6O3/c1-19(40)36-27-16-28(35-18-34-27)42-23-8-9-24-20(14-23)4-3-5-25(24)29(41)37-22-7-6-21(26(15-22)30(31,32)33)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,41)(H,34,35,36,40)
Chemical Name	6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
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	In CML mice models, BGG463 works well to block T315I BCR-ABL autophosphorylation and exhibits good oral effectiveness [2].
References	[1]. Type II Inhibitors Targeting CDK2. ACS Chem Biol. 2015 Sep 18;10(9):2116-25. [2]. Cancer Drug Discovery 2010: from molecules to medicine. Expert Rev Clin Pharmacol. 2010 Sep;3(5):613-5.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 125 mg/mL (~216.05 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.60 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 (3.60 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 (3.60 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	1.7284 mL	8.6418 mL	17.2837 mL
	5 mM	0.3457 mL	1.7284 mL	3.4567 mL
	10 mM	0.1728 mL	0.8642 mL	1.7284 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.