BI-9321 triHCl is a potent, selective, and cellularly active NSD3-PWWP1 antagonist (inhibitor) with Kd of 166 nM. BI-9321 is not valid for NSD2-PWWP1 and NSD3-PWWP2. BI-9321 triHCl specifically disrupts the interaction between NSD3-PWWP1 and histones in U2OS cells with IC50 of 1.2 μM.

Physicochemical Properties

Molecular Formula	C22H24CL3FN4
Molecular Weight	469.810165405273
Exact Mass	468.105
CAS #	2387510-87-2
Related CAS #	BI-9321;2387510-86-1
PubChem CID	145874876
Appearance	Light yellow to yellow solid powder
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	30
Complexity	491
Defined Atom Stereocenter Count	0
SMILES	Cl.Cl.Cl.FC1C=CC2C(C=1)=NC=CC=2C1=C(C2C(C)=CC(CN)=CC=2C)N=CN1C
InChi Key	DCDXMBVQCRHZMW-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H21FN4.3ClH/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19;;;/h4-10,12H,11,24H2,1-3H3;3*1H
Chemical Name	[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine;trihydrochloride
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 (e.g. under nitrogen), 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	The BI-9321 triHClide domain's methyl-lysine binding site exhibits submicromolar in vitro activity and 1 μM cellular target binding. When used alone, BI-9321 triHClide inhibits MOLM-13 cell growth and increases the expression of Myc messenger RNA [1].
References	[1]. Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat Chem Biol. 2019 Aug;15(8):822-829.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~532.13 mM) H2O : ~25 mg/mL (~53.21 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 25 mg/mL (53.21 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 250.0 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: ≥ 25 mg/mL (53.21 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 250.0 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: ≥ 25 mg/mL (53.21 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 250.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 4: 100 mg/mL (212.85 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.1285 mL	10.6426 mL	21.2852 mL
	5 mM	0.4257 mL	2.1285 mL	4.2570 mL
	10 mM	0.2129 mL	1.0643 mL	2.1285 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.