MS117 is a first-in-class, cell-active, irreversible/covalent inhibitor of protein arginine methyltransferase (PRMT6) with IC50 of 18 nM.

Physicochemical Properties

Molecular Formula	C17H22N4O
Molecular Weight	298.382783412933
Exact Mass	298.179
CAS #	2702280-86-0
PubChem CID	138753329
Appearance	Light brown to brown solid powder
LogP	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	22
Complexity	374
Defined Atom Stereocenter Count	0
SMILES	O=C(NC1C=C(C2C(CN(CCN)C)=CNC=2)C=CC=1)C=C
InChi Key	HVDMIAFOVVMNJF-UHFFFAOYSA-N
InChi Code	InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)
Chemical Name	N-[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
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

Targets	PRMT6
ln Vitro	In a time-dependent way, MS117 (Compound 4) suppresses the activity of PRMT6 methyltransferase[1]. When compared to PRMT1 (IC50 = 0.1 ± 0.025 µM) and PRMT8 (IC50 = 0.11 ± 0.01 µM), MS117 (Compound 4) exhibits moderate selectivity (6-fold) for PRMT6 [1].
References	[1]. Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor. J Med Chem. 2020 May 28;63(10):5477-5487.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (335.14 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (8.38 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 (8.38 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 (8.38 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	3.3514 mL	16.7572 mL	33.5143 mL
	5 mM	0.6703 mL	3.3514 mL	6.7029 mL
	10 mM	0.3351 mL	1.6757 mL	3.3514 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.