T-3764518 is a novel and effective inhibitor of stearoyl-CoA desaturase (SCD) with IC50 of 4.7 nM.

Physicochemical Properties

Molecular Formula	C20H17F6N5O2
Molecular Weight	473.371704816818
Exact Mass	473.128
CAS #	1809151-56-1
PubChem CID	124192339
Appearance	White to off-white solid powder
LogP	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	4
Heavy Atom Count	33
Complexity	650
Defined Atom Stereocenter Count	0
SMILES	FC(C1(C2C=CC(C(F)(F)F)=CC=2)CCN(C2=CC=C(C3=NN=C(CO)O3)N=N2)CC1)(F)F
InChi Key	TVGUBMHUHTULAD-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H17F6N5O2/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)15-6-5-14(27-28-15)17-30-29-16(11-32)33-17/h1-6,32H,7-11H2
Chemical Name	[5-[6-[4-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridazin-3-yl]-1,3,4-oxadiazol-2-yl]methanol
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 and light.
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

References

[1]. Discovery of Novel and Potent Stearoyl Coenzyme A Desaturase 1 (SCD1) Inhibitors as Anticancer Agents. Bioorg Med Chem. 2017 Jul 15;25(14):3768-3779.

Solubility Data

Solubility (In Vitro)

DMSO : ~95 mg/mL (~200.69 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 3.17 mg/mL (6.70 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 31.7 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: ≥ 3.17 mg/mL (6.70 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 31.7 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 3: ≥ 3 mg/mL (6.34 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 30.0 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	2.1125 mL	10.5626 mL	21.1251 mL
	5 mM	0.4225 mL	2.1125 mL	4.2250 mL
	10 mM	0.2113 mL	1.0563 mL	2.1125 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.