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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450044
CHEMBL450044
Compound Name SERGLIFLOZIN ETABONATE
ChEMBL Synonyms GW869682X | Sergliflozin | Sergliflozin Etabonate
Max Phase 0
Trade Names
Molecular Formula C23H28O9

Additional synonyms for CHEMBL450044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc3ccc(OC)cc3)[C@H](O)[C@@H ...
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Standard InChI InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)2 ...
Download InChI
Standard InChI Key QLXKHBNJTPICNF-QMCAAQAGSA-N

Molecule Features

CHEMBL450044 compound icon
Drug Type:Natural Product 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 3 structural alerts for CHEMBL450044. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL450044

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 CHEMBL450044. 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
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.976

10uM


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
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.966

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
448.5 448.1733 2.99 10 123.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.74 - 2.1 2.1 2 32 0.47

Compound Cross References

ChemSpider ChemSpider:QLXKHBNJTPICNF-QMCAAQAGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450044



ACToR 408504-26-7
FDA SRS 4HY3523466
Guide to Pharmacology 4587
IBM Patent System 17076B237A0C2D04B59EF441E6DB1C2A
Nikkaji J2.928.716C
PubChem 9824918
PubChem: Thomson Pharma 15103357 14784051
SureChEMBL SCHEMBL621807

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