EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:68610 - linagliptin

ChEBI IDCHEBI:68610
ChEBI Namelinagliptin
Stars
DefinitionA 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.
Last Modified7 January 2014
SubmitterSteve
DownloadsMolfile
FormulaC25H28N8O2
Net Charge0
Average Mass472.553
Monoisotopic Mass472.23352
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIInChI=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
InChIKeyLTXREWYXXSTFRX-QGZVFWFLSA-N
Wikipedia
Roles Classification
Biological Role:
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:
hypoglycemic agent  A drug which lowers the blood glucose level.
ChEBI Ontology
Outgoing Relation(s)
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
linagliptinKEGG DRUG
Synonyms  Source
(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dioneChemIDplus
BI 1356ChemIDplus
Brand Name  Source
TradjentaKEGG DRUG
Manual XrefsDatabases
D09566KEGG DRUG
356PDBeChem
WO2009022008Patent
EP246874Patent
US2012165525Patent
WO2006048427Patent
WO2004018468Patent
WO2010072776Patent
EP1852108Patent
US2007259900Patent
LinagliptinWikipedia
Registry NumbersSources
Reaxys:11300181Reaxys
CAS:668270-12-0KEGG DRUG
CAS:668270-12-0ChemIDplus
Citations