BPK-29 HCl is a special ligand that disrupts the interaction between the atypical orphan nuclear receptor NR0B1 and RBM45 and SNW1 proteins by covalently modifying C274. BPK-29 HCl impairs anchorage-independent growth of KEAP1 mutant cancer cells.

Physicochemical Properties

Molecular Formula	C26H33CL2N3O3
Molecular Weight	506.4645
Exact Mass	505.189
CAS #	2444815-73-8
Related CAS #	BPK-29;2143467-62-1
PubChem CID	139035041
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	34
Complexity	628
Defined Atom Stereocenter Count	0
InChi Key	FRNJMSGTTWKVPV-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H32ClN3O3.ClH/c27-19-25(31)30(20-21-5-2-1-3-6-21)24-7-4-13-29(14-12-24)26(32)22-8-10-23(11-9-22)28-15-17-33-18-16-28;/h1-3,5-6,8-11,24H,4,7,12-20H2;1H
Chemical Name	N-benzyl-2-chloro-N-[1-(4-morpholin-4-ylbenzoyl)azepan-4-yl]acetamide;hydrochloride
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: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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 KEAP1-mutant non-small cell lung cancers, BPK-29 hydrochloride significantly and broadly binds NR0B1 with strong overall proteome selectivity[1].
References	[1]. Bar-Peled L, et al. Chemical Proteomics Identifies Druggable Vulnerabilities in a Genetically Defined Cancer. Cell. 2017 Oct 19;171(3):696-709.e23.

Solubility Data

Solubility (In Vitro)

DMSO: 62.5 mg/mL (123.41 mM) H2O: < 0.1 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.11 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 (4.11 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 (4.11 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	1.9745 mL	9.8724 mL	19.7449 mL
	5 mM	0.3949 mL	1.9745 mL	3.9490 mL
	10 mM	0.1974 mL	0.9872 mL	1.9745 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.