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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:73272 - canagliflozin hydrate
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ChEBI Name
canagliflozin hydrate
ChEBI ID
CHEBI:73272
Definition
A hydrate that is the hemihydrate form of canagliflozin. Used for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C48H52F2O11S2
Net Charge
0
Average Mass
907.04700
Monoisotopic Mass
906.29191
InChI
InChI=1S/2C24H25FO5S.H2O/c2*1-
13-
2-
3-
15(24-
23(29)
22(28)
21(27)
19(12-
26)
30-
24)
10-
16(13)
11-
18-
8-
9-
20(31-
18)
14-
4-
6-
17(25)
7-
5-
14;/h2*2-
10,19,21-
24,26-
29H,11-
12H2,1H3;1H2/t2*19-
,21-
,22+,23-
,24+;/m11./s1
InChIKey
VHOFTEAWFCUTOS-TUGBYPPCSA-N
SMILES
O.[H]
[C@]
1(O[C@H]
(CO)
[C@@H]
(O)
[C@H]
(O)
[C@H]
1O)
c1ccc(C)
c(Cc2ccc(s2)
-
c2ccc(F)
cc2)
c1.[H]
[C@]
1(O[C@H]
(CO)
[C@@H]
(O)
[C@H]
(O)
[C@H]
1O)
c1ccc(C)
c(Cc2ccc(s2)
-
c2ccc(F)
cc2)
c1
Roles Classification
Biological Role
(s):
sodium-glucose transport protein subtype 2 inhibitor
Any inhibitor that interferes with the action of sodium-glucose transport protein subtype 2.
Application
(s):
hypoglycemic agent
A drug which lowers the blood glucose level.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
canagliflozin hydrate (
CHEBI:73272
)
has part
canagliflozin (
CHEBI:73274
)
canagliflozin hydrate (
CHEBI:73272
)
has role
hypoglycemic agent (
CHEBI:35526
)
canagliflozin hydrate (
CHEBI:73272
)
has role
sodium-glucose transport protein subtype 2 inhibitor (
CHEBI:73273
)
canagliflozin hydrate (
CHEBI:73272
)
is a
hydrate (
CHEBI:35505
)
IUPAC Name
(1
S
)-
1,5-
anhydro-
1-
(3-
{[5-
(4-
fluorophenyl)-
2-
thienyl]methyl}-
4-
methylphenyl)-
D
-
glucitol—water (2/1)
INN
Source
canagliflozin
KEGG DRUG
Synonyms
Sources
(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate
ChemIDplus
canagliflozin hemihydrate
ChEBI
JNJ-28431754
ChemIDplus
TA-7284
ChemIDplus
Brand Name
Source
Invokana
ChemIDplus
Manual Xrefs
Databases
Canagliflozin
Wikipedia
D09592
KEGG DRUG
US2008146515
Patent
WO2011142478
Patent
View more database links
Registry Number
Type
Source
18362683
Reaxys Registry Number
Reaxys
Citations
Types
Sources
20690635
PubMed citation
Europe PMC
21457428
PubMed citation
Europe PMC
22226086
PubMed citation
Europe PMC
22355316
PubMed citation
Europe PMC
22385274
PubMed citation
Europe PMC
22492586
PubMed citation
Europe PMC
22548646
PubMed citation
Europe PMC
22621689
PubMed citation
Europe PMC
22632452
PubMed citation
Europe PMC
23087012
PubMed citation
Europe PMC
23279307
PubMed citation
Europe PMC
23370138
PubMed citation
Europe PMC
23412078
PubMed citation
Europe PMC
23464594
PubMed citation
Europe PMC
23563279
PubMed citation
Europe PMC
23564919
PubMed citation
Europe PMC
23585665
PubMed citation
Europe PMC
23590413
PubMed citation
Europe PMC
Last Modified
10 May 2013