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CHEBI:85079 - dapagliflozin propanediol monohydrate

Default Structure
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.
Applications:
hypoglycemic agent  A drug which lowers the blood glucose level.
cardiovascular drug  A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume.
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 cardiovascular drug (CHEBI:35554)
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 diarylmethane (CHEBI:51614)
dapagliflozin propanediol monohydrate (CHEBI:85079) is a hydrate (CHEBI:35505)
dapagliflozin propanediol monohydrate (CHEBI:85079) is a organic molecular entity (CHEBI:50860)
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
BMS-512148-05ChemIDplus
Dapagliflozin compound with (2s)-1,2-propanediol hydrateChEMBL
dapagliflozin (S)-propylene glycol hydrateChEBI
Dapagliflozin mixture with propylene glycol, hydrateChemIDplus
dapagliflozin propanediolChEMBL
Dapagliflozin propanediolKEGG DRUG
Brand Names  Source
Dapagliflozin propanediol component of xigduoChEMBL
EdistrideChEMBL
FarxigaKEGG DRUG
ForxigaKEGG DRUG
Manual XrefsDatabases
D09763KEGG DRUG
DB06292DrugBank
Registry NumbersSources
Reaxys:13037263Reaxys
CAS:960404-48-2KEGG DRUG
CAS:960404-48-2ChemIDplus