PROTAC ERRα ligand 2 is an estrogen-related receptor α (ERRα) inverse agonist with IC50 of 5.67 nM for ERRα. PROTAC ERRα ligand 2 (IC50=5.67 nM) inhibits ERRα about 11 times more efficiently than XCT790 (IC50=61.3 nM).

Physicochemical Properties

Molecular Formula	C20H13F6NO4
Molecular Weight	445.311946630478
Exact Mass	445.07
Elemental Analysis	C, 53.94; H, 2.94; F, 25.60; N, 3.15; O, 14.37
CAS #	2306388-57-6
PubChem CID	139291005
Appearance	Light yellow to yellow solid powder
LogP	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	31
Complexity	711
Defined Atom Stereocenter Count	0
SMILES	COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)O)OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F
InChi Key	JRWKJGIKIBTXMV-AWNIVKPZSA-N
InChi Code	InChI=1S/C20H13F6NO4/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H,28,29)/b13-6+
Chemical Name	(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
Synonyms	PROTAC ERRα ligand 2; JAN88576; JAN-88576; JAN 88576;
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

References

:Identification of New Small-Molecule Inducers of Estrogen-related Receptor α (ERRα) Degradation. ACS Med Chem Lett. 2019 Apr 12;10(5):767-772.

Solubility Data

Solubility (In Vitro)

DMSO : ~62.5 mg/mL (~140.35 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.67 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. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.67 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 20.8 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	2.2456 mL	11.2281 mL	22.4563 mL
	5 mM	0.4491 mL	2.2456 mL	4.4913 mL
	10 mM	0.2246 mL	1.1228 mL	2.2456 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.