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CHEBI:72324 - alogliptin benzoate

ChEBI IDCHEBI:72324
ChEBI Namealogliptin benzoate
Stars
DefinitionA benzoate salt obtained by combining equimolar amounts of alogliptin and benzoic acid. Used for treatment of type 2 diabetes.
Last Modified11 February 2013
SubmitterSteve
DownloadsMolfile
FormulaC18H21N5O2.C7H6O2
Net Charge0
Average Mass461.522
Monoisotopic Mass461.20630
SMILESCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1
InChIInChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
InChIKeyKEJICOXJTRHYAK-XFULWGLBSA-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)
alogliptin benzoate (CHEBI:72324) has part alogliptin(1+) (CHEBI:72326)
alogliptin benzoate (CHEBI:72324) has role EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor (CHEBI:68612)
alogliptin benzoate (CHEBI:72324) has role hypoglycemic agent (CHEBI:35526)
alogliptin benzoate (CHEBI:72324) is a benzoate salt (CHEBI:72325)
IUPAC Names 
2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile benzoate
(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium benzoate
Synonyms  Source
6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoateChemIDplus
alogliptin monobenzoateChEBI
SYR-322ChemIDplus
SYR 322ChemIDplus
Brand Name  Source
NesinaChEBI
Manual XrefsDatabases
D06553KEGG DRUG
EP1970063Patent
US2007066635Patent
WO2010109468Patent
EP1586571Patent
AlogliptinWikipedia
WO2011141903Patent
Registry NumbersSources
Reaxys:12413070Reaxys
CAS:850649-62-6KEGG DRUG
CAS:850649-62-6ChemIDplus
Citations