canagliflozin (invokana) Report issue

Small molecule Approved FDA First in Class
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

444.52

ALogP

2.97

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: Cc1ccc(cc1Cc2ccc(s2)c3ccc(F)cc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
  • InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
    InChI=1S/C24H25FO5S/c1-13-2-3-15(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/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2048484   ChEMBL
canagliflozin *

CHEMBL2103841   ChEMBL
canagliflozin

6S49DGR869   NCATS
canagliflozin anhydrous *

Canagliflozin   Wikipedia

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