Debutyldronedarone (SR35021) HCl, the major metabolite of Dronedarone, is a selective thyroid hormone receptor alpha 1 (TRα1) inhibitor. Debutyldronedarone HCl inhibits/disrupts the binding of T3 to TRα1 and TRβ1 by 77% and 25% respectively. Debutyldronedarone HCl may be utilized in the study of cardiac arrhythmias.

Physicochemical Properties

Molecular Formula	C27H37CLN2O5S
Molecular Weight	537.11
Exact Mass	536.211
CAS #	197431-02-0
Related CAS #	Debutyldronedarone-d7;Debutyldronedarone-d6 hydrochloride;1346598-70-6
PubChem CID	71315590
Appearance	White to light yellow solid powder
LogP	7.883
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	15
Heavy Atom Count	36
Complexity	732
Defined Atom Stereocenter Count	0
InChi Key	ZDXBTJLIQYUYSZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C27H36N2O5S.ClH/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2;/h10-15,19,28-29H,4-9,16-18H2,1-3H3;1H
Chemical Name	N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
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, avoid exposure to moisture.
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	TRα1/TRβ1[1]
References	[1]. Dronerarone acts as a selective inhibitor of 3,5,3'-triiodothyronine binding to thyroid hormone receptor-alpha1: in vitro and in vivo evidence. Endocrinology. 2003 Feb;144(2):552-8.

Solubility Data

Solubility (In Vitro)

DMSO: ≥ 100 mg/mL (186.18 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.65 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 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.65 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 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 3: ≥ 2.5 mg/mL (4.65 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 25.0 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	1.8618 mL	9.3091 mL	18.6182 mL
	5 mM	0.3724 mL	1.8618 mL	3.7236 mL
	10 mM	0.1862 mL	0.9309 mL	1.8618 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.