DGAT1-IN-3, also known as RO-5006036, is a novel,potent, selective and orally bioavailable inhibitor of DGAT-1, with IC50s of 38 nM for human DGAT-1 and 120 nM for rat DGAT-1. DGAT1-IN-3 could be used to research of obesity, dyslipidemia, and metabolic syndrome.orally bioavailable DGAT-1 inhibitor with IC50 values of 120 nM for rat DGAT-1 and 38 nM for human DGAT-1. Research on obesity, dyslipidemia, and the metabolic syndrome may benefit from the use of DGAT1-IN-3.

Physicochemical Properties

Molecular Formula	C20H19F3N4O3
Molecular Weight	420.385074853897
Exact Mass	420.14
Elemental Analysis	C, 57.14; H, 4.56; F, 13.56; N, 13.33; O, 11.42
CAS #	939375-07-2
Related CAS #	939375-07-2
PubChem CID	16757107
Appearance	Light yellow to yellow solid powder
LogP	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	30
Complexity	560
Defined Atom Stereocenter Count	0
InChi Key	QEZWDFXCTTZZRI-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H19F3N4O3/c1-27(10-11-29-2)15-9-8-14(12-24-15)25-18(28)16-17(20(21,22)23)30-19(26-16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,25,28)
Chemical Name	N-[6-[2-methoxyethyl(methyl)amino]pyridin-3-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
Synonyms	DGAT1-IN-3; RO-5006036; RO5006036; RO 5006036
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: This product requires protection from light (avoid light exposure) during transportation and storage.
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	Glutaminase C (IC50 = 38 nM); rat DGAT-1 (IC50 = 120 nM)
ln Vitro	DGAT1-IN-3 uses an IC20 of 0.2 μM to block the potassium channel encoded by the human ether-a-go-go-related gene (hERG)[1]. DGAT1-IN-3 inhibits inhibits human DGAT-1 with an EC50 of 0.66 μM in CHOK1 cells[1].
ln Vivo	DGAT1-IN-3 (5-50 mg/kg; p.o once daily for three weeks) enhances lipid profile and lowers weight gain and plasma triglycerides[2]. DGAT1-IN-3 (50 mg/kg; p.o) has a maximum exposure level in plasma (Cmax) of 24 μM and a good oral bioavailability of 77%[2]. DGAT1-IN-3 (5 mg/kg; i.v) has low clearance (13.5 mL/min/kg) and terminal elimination half-lives (1.95 h)[2].
Animal Protocol	Three-month-old male Sprague Dawley DIO rats (fed with a high-fat diet)[2] 0, 5, 25, 50 mg/kg; once daily for three weeks P.o. administration
References	[1]. New parenteral anticoagulants in development. Ther Adv Cardiovasc Dis. 2011 Feb;5(1):33-59. [2]. Discovery of orally active carboxylic acid derivatives of 2-phenyl-5-trifluoromethyloxazole-4-carboxamide as potent diacylglycerol acyltransferase-1 inhibitors for the potential treatment of obesity and diabetes. J Med Chem. 2011 Apr 14; 54(7): 2433-46. [3]. Discovery and optimization of 2-phenyloxazole derivatives as diacylglycerol acyltransferase-1 inhibitors. Bioorg Med Chem Lett. 2011 Dec 1; 21(23): 7205-9.

Solubility Data

Solubility (In Vitro)

DMSO: ~100 mg/mL (~237.9 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.95 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.3787 mL	11.8937 mL	23.7874 mL
	5 mM	0.4757 mL	2.3787 mL	4.7575 mL
	10 mM	0.2379 mL	1.1894 mL	2.3787 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.