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3-Hydroxy agomelatine-d3

CAT: 0804-HY-133111S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133111S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
3-Hydroxy agomelatine-d3 is a deuterium labeled 3-Hydroxy agomelatine. 3-Hydroxy agomelatine is a 5-HT2C receptor antagonist with an IC50 of 3.2 μM and a Ki of 1.8 μM[1].
CAS Number
1079774-23-4
UNSPSC
12352005
Target
5-HT Receptor
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Purity
99.92
Solubility
10 mM in DMSO|DMSO : 250mg/mL (ultrasonic)
Smiles
CC(NCCC1=C2C=C(OC([2H])([2H])[2H])C=CC2=CC(O)=C1)=O
Molecular Formula
C15H14D3NO3
Molecular Weight
262.32
References & Citations
[1]Chagraoui A, et al. Agomelatine (S 20098) antagonizes the penile erections induced by the stimulation of 5-HT2C receptors in Wistar rats. Psychopharmacology (Berl) . 2003 Oct;170 (1) :17-22.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
5-HT2 Receptor; α-1 microglobulin

Chemical Information

3-Hydroxy agomelatine D3
CAS Number1079774-23-4
PubChem CID145925681
IUPAC NameN-[2-[3-hydroxy-7-(trideuteriomethoxy)naphthalen-1-yl]ethyl]acetamide
Molecular FormulaC15H17NO3
Molecular Weight262.32
XLogP2.4
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity308
SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=C(C=C2C=C1)O)CCNC(=O)C
InChI
InChI=1S/C15H17NO3/c1-10(17)16-6-5-12-8-13(18)7-11-3-4-14(19-2)9-15(11)12/h3-4,7-9,18H,5-6H2,1-2H3,(H,16,17)/i2D3
InChIKey
VUBBOOVHTBZRTJ-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy agomelatine D3
CAS: 1079774-23-4
CID: 145925681
Formula: C15H17NO3
MW: 262.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.32
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass262.13967364
Monoisotopic Mass262.13967364
Topological Polar Surface Area58.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity308
Isotope Atom Count3
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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