CHEBI:68610 - linagliptin

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ChEBI Name linagliptin
ChEBI ID CHEBI:68610
Definition A xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C25H28N8O2
Net Charge 0
Average Mass 472.54220
Monoisotopic Mass 472.23352
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
InChIKey LTXREWYXXSTFRX-QGZVFWFLSA-N
SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Roles Classification
Biological Role(s): EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor
An EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitor that specifically inhibits dipeptidyl peptidase-4 (EC 3.4.14.5).
Application(s): hypoglycemic agent
A drug which lowers the blood glucose level.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing linagliptin (CHEBI:68610) has functional parent 7H-xanthine (CHEBI:48517)
linagliptin (CHEBI:68610) has role EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor (CHEBI:68612)
linagliptin (CHEBI:68610) has role hypoglycemic agent (CHEBI:35526)
linagliptin (CHEBI:68610) is a aminopiperidine (CHEBI:48588)
linagliptin (CHEBI:68610) is a quinazolines (CHEBI:38530)
IUPAC Name
8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
INN Source
linagliptin KEGG DRUG
Synonyms Sources
(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione ChemIDplus
BI 1356 ChemIDplus
Brand Name Source
Tradjenta KEGG DRUG
Manual Xrefs Databases
356 PDBeChem
D09566 KEGG DRUG
EP1852108 Patent
EP246874 Patent
Linagliptin Wikipedia
US2007259900 Patent
US2012165525 Patent
WO2004018468 Patent
WO2006048427 Patent
WO2009022008 Patent
WO2010072776 Patent
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Registry Numbers Types Sources
11300181 Reaxys Registry Number Reaxys
668270-12-0 CAS Registry Number KEGG DRUG
668270-12-0 CAS Registry Number ChemIDplus
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Last Modified
07 January 2014