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Linagliptin-13C, d3

CAT: 0804-HY-10284S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10284S1Size:1 mg
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Description
Linagliptin-13C, d3 is the 13C- and deuterium labeled Linagliptin. Linagliptin is a highly potent, selective DPP-4 inhibitor with IC50 of 1 nM. Linagliptin-13C, d3 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
1398044-43-3
Product Name Alternative
BI 1356-13C, d3
UNSPSC
12352005
Target
Autophagy; Dipeptidyl Peptidase; Ferroptosis; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Autophagy; Metabolic Enzyme/Protease; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Solubility
10 mM in DMSO
Smiles
[2H][13C]([2H])([2H])C#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@@H](CCC5)N
Molecular Formula
C24 13CH25D3N8O2
Molecular Weight
476.55
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.|[2]Eckhardt M, et al. 8- (3- (R) -aminopiperidin-1-yl) -7-but-2-ynyl-3-methyl-1- (4-methyl-quinazolin-2-ylmethyl) -3,7-dihydropurine-2,6-dione (BI 1356), a highly potent, selective, long-acting, and orally bioavailable DPP-4 inhibitor for the treatment of type 2 d|[3]Huan Y, et al. The dual DPP4 inhibitor and GPR119 agonist HBK001 regulates glycemic control and beta cell function ex and in vivo. Sci Rep. 2017 Jun 28;7 (1) :4351.|[4]Schurmann C, et al. The dipeptidyl peptidase-4 inhibitor linagliptin attenuates inflammation and accelerates epithelialization in wounds of diabetic ob/ob mice. J Pharmacol Exp Ther. 2012 Jul;342 (1) :71-80.|[5]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
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
DPP-4

Chemical Information

Linagliptin-13C,d3
CAS Number1398044-43-3
PubChem CID131674228
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(4,4,4-trideuterio(413C)but-2-ynyl)purine-2,6-dione
Molecular FormulaC25H28N8O2
Molecular Weight476.6
XLogP1.9
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity885
SMILES
[2H][13C]([2H])([2H])C#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1/i1+1D3
InChIKey
LTXREWYXXSTFRX-AJOAJEKUSA-N
Chemical Structure
2D Structure
2D structure of Linagliptin-13C,d3
CAS: 1398044-43-3
CID: 131674228
Formula: C25H28N8O2
MW: 476.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.6
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass476.25570724
Monoisotopic Mass476.25570724
Topological Polar Surface Area113 Ų
Heavy Atom Count35
Formal Charge0
Complexity885
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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