EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:85079 - dapagliflozin propanediol monohydrate

ChEBI IDCHEBI:85079
ChEBI Namedapagliflozin propanediol monohydrate
Stars
DefinitionA hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes.
Last Modified4 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC21H25ClO6.C3H8O2.H2O
Net Charge0
Average Mass502.988
Monoisotopic Mass502.19696
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O
InChIInChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1
InChIKeyGOADIQFWSVMMRJ-UPGAGZFNSA-N
Roles Classification
Biological Role:
sodium-glucose transport protein subtype 2 inhibitor  Any inhibitor that interferes with the action of sodium-glucose transport protein subtype 2.
Application:
hypoglycemic agent  A drug which lowers the blood glucose level.
ChEBI Ontology
Outgoing Relation(s)
dapagliflozin propanediol monohydrate (CHEBI:85079) has part (S)-propane-1,2-diol (CHEBI:29002)
dapagliflozin propanediol monohydrate (CHEBI:85079) has part dapagliflozin (CHEBI:85078)
dapagliflozin propanediol monohydrate (CHEBI:85079) has role hypoglycemic agent (CHEBI:35526)
dapagliflozin propanediol monohydrate (CHEBI:85079) has role sodium-glucose transport protein subtype 2 inhibitor (CHEBI:73273)
dapagliflozin propanediol monohydrate (CHEBI:85079) is a hydrate (CHEBI:35505)
IUPAC Name 
(2S)-propane-1,2-diol—(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol—water (1/1/1)
Synonyms  Source
Dapagliflozin propylene glycolate hydrateKEGG DRUG
Dapagliflozin propanediolKEGG DRUG
BMS-512148-05ChemIDplus
Dapagliflozin mixture with propylene glycol, hydrateChemIDplus
Dapagliflozin S-propylene glycol monohydrateChemIDplus
dapagliflozin (S)-propylene glycol hydrateChEBI
Brand Names  Source
FarxigaKEGG DRUG
ForxigaKEGG DRUG
Manual XrefsDatabases
D09763KEGG DRUG
DB06292DrugBank
Registry NumbersSources
Reaxys:13037263Reaxys
CAS:960404-48-2KEGG DRUG
CAS:960404-48-2ChemIDplus