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(Rac) -Sitagliptin-d4

CAT: 0804-HY-132489S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132489S-01Size:1 mg
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Description
(Rac) -Sitagliptin-d4 ((Rac) -MK-0431-d4) is the deuterium labeled (Rac) -Sitagliptin. (Rac) -Sitagliptin is an isoform of Sitagliptin , which is a potent and orally active inhibitor of DPP4 with an IC50 of 19 nM in Caco-2 cell extracts[1].
CAS Number
1620233-72-8
Product Name Alternative
(Rac) -MK-0431-d4
UNSPSC
12352005
Target
Autophagy; Dipeptidyl Peptidase; Isotope-Labeled Compounds
Related Pathways
Autophagy; Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Solubility
10 mM in DMSO
Smiles
FC(F)(C1=NN=C2N1C([2H])([2H])C([2H])([2H])N(C(CC(N)CC3=C(C=C(C(F)=C3)F)F)=O)C2)F
Molecular Formula
C16H11D4F6N5O
Molecular Weight
411.34
References & Citations
[1]Beconi, M.G., et al. Disposition of the dipeptidyl peptidase 4 inhibitor sitagliptin in rats and dogs. Drug Metab Dispos, 2007. 35 (4) : p. 525-32.|[2]Thomas, L., et al. (R) -8- (3-amino-piperidin-1-yl) -7-but-2-ynyl-3-methyl-1- (4-methyl-quinazolin-2-ylmethyl) -3,7-dihydro-purine-2,6-dione (BI 1356), a novel xanthine-based dipeptidyl peptidase 4 inhibitor, has a superior potency and longer duration of action compared with other dipeptidyl peptidase-4 inhibitors. J Pharmacol Exp Ther. 2008 Apr;325 (1) :175-82.|[3]Kim, S.J., et al., Dipeptidyl peptidase IV inhibition with MK0431 improves islet graft survival in diabetic NOD mice partially via T-cell modulation. Diabetes, 2009. 58 (3) : p. 641-51.|[4]Sangle, G.V., et al., Novel biological action of the dipeptidylpeptidase-IV inhibitor, sitagliptin, as a GLP-1 secretagogue. Endocrinology, 2012. 153 (2) : p. 564-73.|[5]Kim, S.J., et al., Inhibition of dipeptidyl peptidase IV with sitagliptin (MK0431) prolongs islet graft survival in streptozotocin-induced diabetic mice. Diabetes, 2008. 57 (5) : p. 1331-9.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

3-amino-1-[5,6-dihydro-5,6-d2-3-(trifluoromethyl)-1,2,4-triazolo[4,3-alpha]pyrazin-7(8H)-yl-5,6-d2]-4-(2,4,5-trifluorophenyl)-1-butanone,monohydrochloride
CAS Number1620233-72-8
PubChem CID137700381
IUPAC Name3-amino-1-[5,5,6,6-tetradeuterio-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
Molecular FormulaC16H16ClF6N5O
Molecular Weight447.80
Topological Polar Surface Area77
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity566
SMILES
[2H]C1(C(N2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N)([2H])[2H])[2H].Cl
InChI
InChI=1S/C16H15F6N5O.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;/h4,6,9H,1-3,5,7,23H2;1H/i1D2,2D2;
InChIKey
PNXSHNOORJKXDW-PBCJVBLFSA-N
Chemical Structure
2D Structure
2D structure of 3-amino-1-[5,6-dihydro-5,6-d2-3-(trifluoromethyl)-1,2,4-triazolo[4,3-alpha]pyrazin-7(8H)-yl-5,6-d2]-4-(2,4,5-trifluorophenyl)-1-butanone,monohydrochloride
CAS: 1620233-72-8
CID: 137700381
Formula: C16H16ClF6N5O
MW: 447.80
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.80
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass447.1198638
Monoisotopic Mass447.1198638
Topological Polar Surface Area77 Ų
Heavy Atom Count29
Formal Charge0
Complexity566
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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