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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103802
CHEMBL2103802
Compound Name DAPAGLIFLOZIN PROPYLENE GLYCOL
ChEMBL Synonyms FARXIGA | DAPAGLIFLOZIN PROPYLENE GLYCOL | DAPAGLIFLOZIN PROPANEDIOL | BMS-512148-05
Max Phase 4 (Approved)
Trade Names FARXIGA
Molecular Formula C24H35ClO9

Additional synonyms for CHEMBL2103802 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14 ...
Download InChI
Standard InChI Key GOADIQFWSVMMRJ-UPGAGZFNSA-N

Sources

  • Orange Book
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103802

Molecule Features

CHEMBL2103802 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus4ClinicalTrials
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov DAPAGLIFLOZIN PROPYLENE GLYCOL
The Cochrane Collaboration DAPAGLIFLOZIN PROPYLENE GLYCOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103802. 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
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.972
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.858

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL1075302 Sodium/glucose cotransporter 2 Mus musculus 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 0.985
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.973
CHEMBL3589 Adenosine kinase Homo sapiens 0.850
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.619
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
408.9 408.134 1.84 6 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
13.23 - 2.09 2.09 2 28 0.58

Structural Alerts

There are no structural alerts for CHEMBL2103802

Compound Cross References

ChemSpider ChemSpider:GOADIQFWSVMMRJ-UPGAGZFNSA-N
DailyMed dapagliflozin propanediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103802



ACToR 960404-48-2
ChEBI 85079
ChemicalBook CB62705080
FDA SRS 887K2391VH
MolPort MolPort-039-337-086
PubChem 24906252
PubChem: Thomson Pharma 53800448

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