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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110731
CHEMBL2110731
Compound Name TOFOGLIFLOZIN
ChEMBL Synonyms CSG452 | TOFOGLIFLOZIN
Max Phase 3
Trade Names
Molecular Formula C22H26O6

Additional synonyms for CHEMBL2110731 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3 ...
Download SMILES
Standard InChI InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22 ...
Download InChI
Standard InChI Key VWVKUNOPTJGDOB-BDHVOXNPSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2110731

Molecule Features

CHEMBL2110731 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

Clinical Data

ClinicalTrials.gov TOFOGLIFLOZIN
The Cochrane Collaboration TOFOGLIFLOZIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2110731. 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 CHEMBL2110731. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VWVKUNOPTJGDOB-BDHVOXNPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110731



BindingDB 50396779
ChEBI 136041
DrugBank DB11824
DrugCentral 4892
EPA CompTox Dashboard DTXSID90238097
FDA SRS 554245W62T
Guide to Pharmacology 9395
IBM Patent System D18CEBCC6A0F256E593ACB7A7EED8A20
Nikkaji J2.908.968J
PubChem 46908929
SureChEMBL SCHEMBL903156
ZINC ZINC000035826342

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