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Trelagliptin-13C, d3

CAT: 0804-HY-15408SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15408SSize:1 mg
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Description
Trelagliptin-13C, d3 is a deuterated labeled Trelagliptin[1]. Trelagliptin (SYR-472) is a potent, orally active and highly selective DPP-4 inhibitor with an IC50 of 4 nM. Trelagliptin succinate improves glycemic control in vivo and can be used for the study of type 2 diabetes mellitus (T2DM) [2].
CAS Number
2707203-34-5
Product Name Alternative
SYR-472-13C, d3
UNSPSC
12352005
Target
Dipeptidyl Peptidase; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
N#CC1=CC=C(F)C=C1CN(C(N2[13C]([2H])([2H])[2H])=O)C(N3C[C@H](N)CCC3)=CC2=O
Molecular Formula
C17 13CH17D3FN5O2
Molecular Weight
361.39
References & Citations
[1]Bhumika D Patel, et al. Recent approaches to medicinal chemistry and therapeutic potential of dipeptidyl peptidase-4 (DPP-4) inhibitors. Eur J Med Chem. 2014 Mar 3;74:574-605.|[2]Charles E Grimshaw, et al. Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism. PLoS One. 2016 Jun 21;11 (6) :e0157509.|[3]Shiliang Li, et al. Discovery of a Natural-Product-Derived Preclinical Candidate for Once-Weekly Treatment of Type 2 Diabetes. J Med Chem. 2019 Mar 14;62 (5) :2348-2361.|[4]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Trelagliptin-13C-d3
CAS Number2707203-34-5
PubChem CID163332438
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile
Molecular FormulaC18H20FN5O2
Molecular Weight361.39
XLogP0.7
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity657
SMILES
[2H][13C]([2H])([2H])N1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N
InChI
InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1/i1+1D3
InChIKey
IWYJYHUNXVAVAA-GKOPAMJVSA-N
Chemical Structure
2D Structure
2D structure of Trelagliptin-13C-d3
CAS: 2707203-34-5
CID: 163332438
Formula: C18H20FN5O2
MW: 361.39
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.39
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass361.18228813
Monoisotopic Mass361.18228813
Topological Polar Surface Area93.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity657
Isotope Atom Count4
Defined Atom Stereocenter Count1
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
AR-T05807-01Trelagliptin-13C-d3
CS-O-53403Trelagliptin-13C, d3 Hydrochloride
A3888-5Trelagliptin
A3889-10Trelagliptin succinate

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