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Asenapine-d3,13C

CAT: 0804-HY-10121S4-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10121S4-01Size:1 mg
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Description
Asenapine-d3,13C (Org 5222-d3,13C) is deuterium and 13C labeled Asenapine. Asenapine (Org 5222), an atypical antipsychotic, is an antagonist of serotonin receptors (pKi: 8.4-10.5), adrenoceptors (pKi: 8.9-9.5), dopamine receptors (pKi: 8.9-9.4) and histamine receptors (pKi: 8.2-9.0) . Asenapine can be used in the research of schizophrenia and bipolar disorder[1][2].
CAS Number
1217729-73-1
Product Name Alternative
Org 5222-d3,13C
UNSPSC
12352005
Target
5-HT Receptor; Adrenergic Receptor; Dopamine Receptor; Histamine Receptor; Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Immunology/Inflammation; Neuronal Signaling; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Neurological Disease; Endocrinology
Smiles
ClC1=CC=C(C2=C1)OC3=CC=CC=C3[C@@](C4)([H])[C@@]2([H])CN4[13C]([2H])([2H])[2H]
Molecular Formula
C16 13CH13D3ClNO
Molecular Weight
289.78
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]M Shahid, et al. Asenapine: a novel psychopharmacologic agent with a unique human receptor signature. J Psychopharmacol. 2009 Jan;23 (1) :65-73.|[3]Olivia Frånberg, et al. Asenapine, a novel psychopharmacologic agent: preclinical evidence for clinical effects in schizophrenia. Psychopharmacology (Berl) . 2008 Feb;196 (3) :417-29.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Asenapine-13C,d3
CAS Number1217729-73-1
PubChem CID46780482
IUPAC Name(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Molecular FormulaC17H16ClNO
Molecular Weight289.78
XLogP3.8
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity363
SMILES
[2H][13C]([2H])([2H])N1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
InChI
InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1/i1+1D3
InChIKey
VSWBSWWIRNCQIJ-LBPJCRQQSA-N
Chemical Structure
2D Structure
2D structure of Asenapine-13C,d3
CAS: 1217729-73-1
CID: 46780482
Formula: C17H16ClNO
MW: 289.78
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.78
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass289.1142269
Monoisotopic Mass289.1142269
Topological Polar Surface Area12.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity363
Isotope Atom Count4
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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