DS45500853 is an estrogen-related receptor alpha (ERRα) agonist. DS45500853 inhibits the binding between the receptor interacting protein 140 (RIP140) corepressor peptide (10 nM) and the GST-ERRα ligand-binding domain (LBD; 1.2 μM) with IC50 of 0.80 μM. DS45500853 may be utilized to study metabolic disorders such as type 2 diabetes.

Physicochemical Properties

Molecular Formula	C18H20O3
Molecular Weight	284.35
Exact Mass	284.141
CAS #	2735803-28-6
PubChem CID	155926635
Appearance	Light yellow to yellow solid powder
LogP	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	21
Complexity	350
Defined Atom Stereocenter Count	0
SMILES	C(=O)(C1=CC=C(OC2=CC=C(O)C(C(C)(C)C)=C2)C=C1)C
InChi Key	WSVZSZVSZTYTCC-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3
Chemical Name	1-[4-(3-tert-butyl-4-hydroxyphenoxy)phenyl]ethanone
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	ERRα
ln Vitro	DS45500853 (compound 5c; 0.002, 0.006, 0.017, 0.051, 0.015, 0.046, 1.4, 4.2, 12.5 μg/mL; 18 h) increases the transcriptional activity of full-length ERRα in MG63 cells with an EC50 of 5.4 μM[1] . DS45500853 interacts in the ligand-binding pocket (LBP) of the ERRα LBD as inverse agonist II[1].
References	[1]. Discovery of a Novel Class of ERRα Agonists. ACS Med Chem Lett. 2021 Apr 21;12(5):817-821.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (175.84 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 0.5 mg/mL (1.76 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 5.0 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: ≥ 0.5 mg/mL (1.76 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 5.0 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: ≥ 0.5 mg/mL (1.76 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 5.0 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	3.5168 mL	17.5840 mL	35.1679 mL
	5 mM	0.7034 mL	3.5168 mL	7.0336 mL
	10 mM	0.3517 mL	1.7584 mL	3.5168 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.