remogliflozin   Click here for help

GtoPdb Ligand ID: 4588

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 154.36
Molecular weight 464.22
XLogP 2.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(Oc2n[nH]c(c2C(=O)Cc2ccc(cc2)OC(C)C)C(C)C)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@H](Oc2n[nH]c(c2C(=O)Cc2ccc(cc2)OC(C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C23H32N2O8/c1-11(2)18-17(15(27)9-13-5-7-14(8-6-13)31-12(3)4)22(25-24-18)33-23-21(30)20(29)19(28)16(10-26)32-23/h5-8,11-12,16,19-21,23,26,28-30H,9-10H2,1-4H3,(H,24,25)/t16-,19-,20+,21-,23+/m1/s1
InChI Key ZFTKJNMBOMHCDC-CKSGFJDPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-propan-2-yloxyphenyl)-1-[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]ethanone
Database Links Click here for help
CAS Registry No. 329045-45-6 (source: Scifinder)
ChEMBL Ligand CHEMBL494322
GtoPdb PubChem SID 178101309
PubChem CID 44573368
Search Google for chemical match using the InChIKey ZFTKJNMBOMHCDC-CKSGFJDPSA-N
Search Google for chemicals with the same backbone ZFTKJNMBOMHCDC
UniChem Compound Search for chemical match using the InChIKey ZFTKJNMBOMHCDC-CKSGFJDPSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZFTKJNMBOMHCDC-CKSGFJDPSA-N
Wikipedia Remogliflozin