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Agomelatine-d4

CAT: 0804-HY-17038S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17038S1Size:1 mg
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Description
Agomelatine-d4 is the deuterium labeled Agomelatine. Agomelatine (S-20098) is a specific agonist of MT1 and MT2 receptors with Kis of 0.1, 0.06, 0.12, and 0.27 nM for CHO-hMT1, HEK-hMT1, CHO-hMT2, and HEK-hMT2, respectively[1]. Agomelatine is a selective 5-HT2C receptor antagonist with pKis of 6.4 and 6.2 at native (porcine) and cloned, human 5-HT2C receptors, respectively[2].
CAS Number
1079389-44-8
Product Name Alternative
S-20098-d4
UNSPSC
12352005
Target
5-HT Receptor; Endogenous Metabolite; Isotope-Labeled Compounds; Melatonin Receptor
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease; Neuronal Signaling; Others
Field of Research
Neurological Disease
Solubility
10 mM in DMSO
Smiles
CC(NC([2H])([2H])C([2H])([2H])C1=CC=CC2=C1C=C(OC)C=C2)=O
Molecular Formula
C15H13D4NO2
Molecular Weight
247.33
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Audinot V, et al. New selective ligands of human cloned melatonin MT1 and MT2 receptors. Naunyn Schmiedebergs Arch Pharmacol. 2003 Jun;367 (6) :553-61.|[3]Millan MJ, et al. The novel melatonin agonist agomelatine (S20098) is an antagonist at 5-hydroxytryptamine2C receptors, blockade of which enhances the activity of frontocortical dopaminergic and adrenergic pathways. J Pharmacol Exp Ther. 2003 Sep;306 (3) :954-64.|[4]Aguiar CC, et al. Effects of agomelatine on oxidative stress in the brain of mice after chemically induced seizures. Cell Mol Neurobiol. 2013 Aug;33 (6) :825-35.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
5-HT2 Receptor; MT1; MT2

Chemical Information

Agomelatine-d4
CAS Number1079389-44-8
PubChem CID25174420
IUPAC NameN-[1,1,2,2-tetradeuterio-2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
Molecular FormulaC15H17NO2
Molecular Weight247.32
XLogP2.7
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity280
SMILES
[2H]C([2H])(C1=CC=CC2=C1C=C(C=C2)OC)C([2H])([2H])NC(=O)C
InChI
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/i8D2,9D2
InChIKey
YJYPHIXNFHFHND-LZMSFWOYSA-N
Chemical Structure
2D Structure
2D structure of Agomelatine-d4
CAS: 1079389-44-8
CID: 25174420
Formula: C15H17NO2
MW: 247.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.32
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass247.151035769
Monoisotopic Mass247.151035769
Topological Polar Surface Area38.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity280
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-A430002-1MGAgomelatine-d4
259009-01Agomelatine

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