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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105711
CHEMBL2105711
Compound Name TOFOGLIFLOZIN HYDRATE
ChEMBL Synonyms CSG452 | TOFOGLIFLOZIN
Max Phase 3
Trade Names
Molecular Formula C22H28O7

Additional synonyms for CHEMBL2105711 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O) ...
Download SMILES
Standard InChI InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-2 ...
Download InChI
Standard InChI Key ZXOCGDDVNPDRIW-NHFZGCSJSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105711

Molecule Features

CHEMBL2105711 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium/glucose cotransporter 2 inhibitor Sodium/glucose cotransporter 2 PubMed

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105711. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.246

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
386.4 386.1729 2.13 4 99.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.06 - 2.27 2.27 2 28 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL2105711. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZXOCGDDVNPDRIW-NHFZGCSJSA-N
Wikipedia Tofogliflozin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105711



EPA CompTox Dashboard DTXSID70152722
FDA SRS P8DD8KX4O4
MolPort MolPort-042-694-466
PubChem 46908928
PubChem: Thomson Pharma 99369764
SureChEMBL SCHEMBL19328161

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZXOCGDDVNPDRIW-NHFZGCSJSA-N spacer
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