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Terfenadine-d3

CAT: 0804-HY-B1193S-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B1193S-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Terfenadine-d3 ((±) -Terfenadine-d3) is the deuterium labeled Terfenadine. Terfenadine ((±) -Terfenadine) is a potent open-channel blocker of hERG with an IC50 of 204 nM[1]. Terfenadine, an H1 histamine receptor antagonist, acts as a potent apoptosis inducer in melanoma cells through modulation of Ca2+ homeostasis. Terfenadine induces ROS-dependent apoptosis, simultaneously activates Caspase-4, -2, -9[2].
CAS Number
192584-82-0
UNSPSC
12352005
Target
Apoptosis; Caspase; Histamine Receptor; Isotope-Labeled Compounds; Na+/Ca2+ Exchanger; Potassium Channel
Related Pathways
Apoptosis; GPCR/G Protein; Immunology/Inflammation; Membrane Transporter/Ion Channel; Neuronal Signaling; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Inflammation/Immunology; Endocrinology
Solubility
10 mM in DMSO
Smiles
C(O)(C1CCN(CCC(C(O)(C2=CC=C(C(C)(C)C)C=C2)[2H])([2H])[2H])CC1)(C3=CC=CC=C3)C4=CC=CC=C4
Molecular Formula
C32H38D3NO2
Molecular Weight
474.69
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Kamiya K, et al. Molecular determinants of hERG channel block by terfenadine and cisapride. J Pharmacol Sci. 2008 Nov;108 (3) :301-307.|[3]Nicolau-Galmés F, et al. Terfenadine induces apoptosis and autophagy in melanoma cells through ROS-dependent and -independent mechanisms. Apoptosis. 2011 Dec;16 (12) :1253-67.|[4]An L, et al. Terfenadine combined with epirubicin impedes the chemo-resistant human non-small cell lung cancer both in vitro and in vivo through EMT and Notch reversal. Pharmacol Res. 2017 Oct;124:105-115.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
H1 Receptor

Chemical Information

Terfenadine-d3
CAS Number192584-82-0
PubChem CID71309011
IUPAC Name1-(4-tert-butylphenyl)-1,2,2-trideuterio-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol
Molecular FormulaC32H41NO2
Molecular Weight474.7
XLogP6.6
Topological Polar Surface Area43.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity582
SMILES
[2H]C([2H])(CCN1CCC(CC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C([2H])(C4=CC=C(C=C4)C(C)(C)C)O
InChI
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/i15D2,30D
InChIKey
GUGOEEXESWIERI-AKOBIBDASA-N
Chemical Structure
2D Structure
2D structure of Terfenadine-d3
CAS: 192584-82-0
CID: 71309011
Formula: C32H41NO2
MW: 474.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.7
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass474.332559788
Monoisotopic Mass474.332559788
Topological Polar Surface Area43.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity582
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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