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Debutyldronedarone hydrochloride

CAT: 0013-GTR19277388-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277388-01Size:1 mg
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Description
N-Desbutyl dronedarone is an active metabolite of the antiarrhythmic agent dronedarone .1,2,3It is formed from dronedarone by cytochrome P450s (CYPs) and monoamine oxidase (MAO) in human hepatocyte preparations.4N-Desbutyl dronedarone inhibits the binding of 3,3',5-triiodo-L-thyronine to the thyroid hormone receptors TRα1and TRβ1 (IC50s = 59 and 280 μM for the chicken and human receptors, respectively) .1It inhibits CYP2J2-mediated formation of 14,15-EET from arachidonic acid and soluble epoxide hydrolase-mediated formation of 14,15-DHET from 14,15-EET (IC50s = 1.59 and 2.73 μM, respectively, in cell-free assays) .2N-Desbutyl dronedarone decreases intracellular ATP levels in H9c2 rat cardiomyocytes (IC50= 1.07 μM) and inhibits mitochondrial complex I, also known as NADH dehydrogenase, and mitochondrial complex II, also known as succinate dehydrogenase, activities in isolated rat heart mitochondria (IC50s = 11.94 and 24.54 μM, respectively) .3
CAS Number
197431-02-0
Smiles
Cl.CCCCNCCCOc1ccc (cc1) C (=O) c1c (CCCC) oc2ccc (NS (C) (=O) =O) cc12
Molecular Formula
C27H37ClN2O5S
Molecular Weight
537.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Desbutyl Dronedarone Hydrochloride
CAS Number197431-02-0
PubChem CID71315590
IUPAC NameN-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
Molecular FormulaC27H37ClN2O5S
Molecular Weight537.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count36
Formal Charge0
Complexity732
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCNCCCC.Cl
InChI
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
InChIKey
ZDXBTJLIQYUYSZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desbutyl Dronedarone Hydrochloride
CAS: 197431-02-0
CID: 71315590
Formula: C27H37ClN2O5S
MW: 537.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass536.2111712
Monoisotopic Mass536.2111712
Topological Polar Surface Area106 Ų
Heavy Atom Count36
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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