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CHEBI:68610 - linagliptin

Default Structure
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 Roles:
antiviral agent  A substance that destroys or inhibits replication of viruses.
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).
Applications:
hypoglycemic agent  A drug which lowers the blood glucose level.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
antipsychotic agent  Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect.
antihypertensive agent  Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
ChEBI Ontology
Outgoing Relation(s)
linagliptin (CHEBI:68610) has functional parent 7H-xanthine (CHEBI:48517)
linagliptin (CHEBI:68610) has role antihypertensive agent (CHEBI:35674)
linagliptin (CHEBI:68610) has role antineoplastic agent (CHEBI:35610)
linagliptin (CHEBI:68610) has role antipsychotic agent (CHEBI:35476)
linagliptin (CHEBI:68610) has role antiviral agent (CHEBI:22587)
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 organic molecular entity (CHEBI:50860)
linagliptin (CHEBI:68610) is a oxopurine (CHEBI:25810)
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
INNs  Source
linagliptinKEGG DRUG
linagliptinaWHO MedNet
linagliptineWHO MedNet
Synonyms  Source
BI 1356ChemIDplus
BI1356ChEMBL
BI 1356 BSChEMBL
BI-1356-BSChEMBL
BI-1356BSChEMBL
BS 1356 BSChEMBL
Brand Names  Source
Linagliptin component of glyxambiChEMBL
Linagliptin component of jentaduetoChEMBL
Linagliptin component of trijardy xrChEMBL
TradjentaKEGG DRUG
TrajentaChEMBL
Manual XrefsDatabases
356PDBeChem
D09566KEGG DRUG
EP1852108Patent
EP246874Patent
LinagliptinWikipedia
US2007259900Patent
US2012165525Patent
WO2004018468Patent
WO2006048427Patent
WO2009022008Patent
WO2010072776Patent
Registry NumbersSources
Reaxys:11300181Reaxys
CAS:668270-12-0KEGG DRUG
CAS:668270-12-0ChemIDplus
Citations