TGFβRI-IN-3 inhibits TGFβR1 with IC50 of 0.79 nM and is 2000 times more selective than MAP4K4. TGFβRI-IN-3 is a selective TGFβR1 inhibitor (antagonist) with potential application value in immuno-oncology.

Physicochemical Properties

Molecular Formula	C28H23N3O2S
Molecular Weight	465.57
Exact Mass	465.151
CAS #	2763602-67-9
PubChem CID	162640856
Appearance	Light brown to gray solid powder
LogP	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	34
Complexity	760
Defined Atom Stereocenter Count	0
SMILES	CC1C=C(C=CC=1)C1N=CC=C(NC2=CC=NC3C2=CC=C(C2C=CC(S(=O)(C)=O)=CC=2)C=3)C=1
InChi Key	VYDDFPZEAIUBBH-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H23N3O2S/c1-19-4-3-5-22(16-19)27-18-23(12-14-29-27)31-26-13-15-30-28-17-21(8-11-25(26)28)20-6-9-24(10-7-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31)
Chemical Name	N-[2-(3-methylphenyl)pyridin-4-yl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
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	IC50: 0.79 nM (TGFβR1)[1]
ln Vitro	With an IC50 of 0.79 nM and a 2000-fold selectivity for MAP4K4, TGFβRI-IN-3 inhibits TGFβR1 [1].
References	[1]. Discovery of 4-aminoquinolines as highly selective TGFβR1 inhibitors with an attenuated MAP4K4 profile for potential applications in immuno-oncology [published online ahead of print, 2021 Aug 12]. Eur J Med Chem. 2021;225:113763.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (107.40 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (5.37 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 2: ≥ 2.08 mg/mL (4.47 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.1479 mL	10.7395 mL	21.4790 mL
	5 mM	0.4296 mL	2.1479 mL	4.2958 mL
	10 mM	0.2148 mL	1.0740 mL	2.1479 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.