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CHEBI:71271 - saxagliptin hydrate

ChEBI IDCHEBI:71271
ChEBI Namesaxagliptin hydrate
Stars
DefinitionA hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes.
Last Modified23 April 2013
SubmitterSteve
DownloadsMolfile
FormulaC18H25N3O2.H2O
Net Charge0
Average Mass333.432
Monoisotopic Mass333.20524
SMILESO.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2
InChIInChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
InChIKeyAFNTWHMDBNQQPX-NHKADLRUSA-N
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)
saxagliptin hydrate (CHEBI:71271) has part saxagliptin (CHEBI:71272)
saxagliptin hydrate (CHEBI:71271) has role EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor (CHEBI:68612)
saxagliptin hydrate (CHEBI:71271) has role hypoglycemic agent (CHEBI:35526)
saxagliptin hydrate (CHEBI:71271) is a hydrate (CHEBI:35505)
IUPAC Name 
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile—water (1/1)
Synonyms  Source
saxagliptin monohydrateChEBI
(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)2-azabicyclo(3.1.0)hexane-3-carbonitrile monohydrateChemIDplus
Brand Name  Source
OnglyzaDrugBank
Manual XrefsDatabases
D09753KEGG DRUG
DB06335DrugBank
WO2008131149Patent
Registry NumbersSources
Reaxys:18655324Reaxys
CAS:945667-22-1KEGG DRUG
CAS:945667-22-1ChemIDplus
Citations