EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:2566 - alendronate sodium trihydrate

ChEBI IDCHEBI:2566
ChEBI Namealendronate sodium trihydrate
Stars
DefinitionA hydride that is the trihydrate of alendronate sodium
Last Modified4 February 2015
DownloadsMolfile
FormulaC4H12NO7P2.3H2O.Na
Net Charge0
Average Mass325.123
Monoisotopic Mass325.03036
SMILESNCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]
InChIInChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
InChIKeyDCSBSVSZJRSITC-UHFFFAOYSA-M
Wikipedia
Roles Classification
Biological Role:
EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor  An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dimethylallyltranstransferase (EC 2.5.1.1).
Application:
bone density conservation agent  An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.
ChEBI Ontology
Outgoing Relation(s)
alendronate sodium trihydrate (CHEBI:2566) has part alendronate(1-) (CHEBI:50647)
alendronate sodium trihydrate (CHEBI:2566) has role bone density conservation agent (CHEBI:50646)
alendronate sodium trihydrate (CHEBI:2566) has role EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor (CHEBI:50643)
alendronate sodium trihydrate (CHEBI:2566) is a hydrate (CHEBI:35505)
alendronate sodium trihydrate (CHEBI:2566) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate
Synonym  Source
Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrateChemIDplus
Brand Names  Source
AdronatDrugBank
ArendalDrugBank
AlendrosDrugBank
FosamaxDrugBank
Manual XrefsDatabases
D00939KEGG DRUG
DB00630DrugBank
Alendronic_acidWikipedia
Registry NumbersSources
Reaxys:13434693Reaxys
CAS:121268-17-5ChemIDplus
Citations