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Tasimelteon-d5

CAT: 0804-HY-14803SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14803SSize:1 mg
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Description
Tasimelteon-d5 is the deuterium labeled Tasimelteon. Tasimelteon (BMS-214778) is an orally active and selective dual melatonin receptor agonist (DMRA) . Tasimelteon has 2.1-4.4 times greater affinity for the MT2 receptor than for the MT1 receptor. Tasimelteon is a circadian regulator and has the potential for Non-24-Hour Sleep-Wake Disorder (Non-24) [1][2].
CAS Number
1962124-51-1
Product Name Alternative
BMS-214778-d5; VEC-162-d5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds; Melatonin Receptor
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Neuronal Signaling; Others
Field of Research
Neurological Disease; Endocrinology
Solubility
10 mM in DMSO
Smiles
[H][C@]1(C[C@H]1CNC(C([2H])(C([2H])([2H])[2H])[2H])=O)C2=C3CCOC3=CC=C2
Molecular Formula
C15H14D5NO2
Molecular Weight
250.35
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Christian Lavedan, et al. Tasimelteon: a selective and unique receptor binding profile. Neuropharmacology. 2015 Apr;91:142-7.|[3]Keating GM, et al. Tasimelteon: A Review in Non-24-Hour Sleep-Wake Disorder in Totally Blind Individuals. CNS Drugs. 2016 Mar 22.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
MT2

Chemical Information

Tasimelteon-D5
CAS Number1962124-51-1
PubChem CID156588908
IUPAC Name2,2,3,3,3-pentadeuterio-N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide
Molecular FormulaC15H19NO2
Molecular Weight250.35
XLogP2.2
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity318
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2
InChI
InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1/i1D3,2D2
InChIKey
PTOIAAWZLUQTIO-WILSWDKCSA-N
Chemical Structure
2D Structure
2D structure of Tasimelteon-D5
CAS: 1962124-51-1
CID: 156588908
Formula: C15H19NO2
MW: 250.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.35
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass250.172962579
Monoisotopic Mass250.172962579
Topological Polar Surface Area38.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity318
Isotope Atom Count5
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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