ROSIGLITAZONE

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Synonyms
Status
Molecule Category Free-form
ATC A10BG02
UNII 05V02F2KDG
EPA CompTox DTXSID7037131

Structure

InChI Key YASAKCUCGLMORW-UHFFFAOYSA-N
Smiles CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChI
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N3O3S
Molecular Weight 357.44
AlogP 2.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 71.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 56
Enzyme Ligase
- - - - 9.19
Enzyme Oxidoreductase
- 832 - - -
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 25.2-25.2
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M4 family
- - - - 7.43
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 9.38-57.9
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- - - 0.23 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
4-240 80 - - 3-45
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
- - - - 0
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
2.4-900 7.7-450 1.2-120 5.8-440 46.4-76.72
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -32.1-79.1
Unclassified protein
- 731 - 31 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-900 7.7-832 1.2-47.6 5.8-440 -32.1-79.1
Mus musculus
30-120 80 - - -40.7-72
Pseudomonas aeruginosa PAO1
- - - - 7.43-15.51
Rattus norvegicus
- - - 0.23 25.2-240
suarus chinesis
120 - - - -

Related Entries

Cross References

Resources Reference
ChEBI 50122
ChEMBL CHEMBL121
DrugBank DB00412
DrugCentral 2405
FDA SRS 05V02F2KDG
Human Metabolome Database HMDB0005031
Guide to Pharmacology 1056
PharmGKB PA451283
PubChem 77999
SureChEMBL SCHEMBL5169
CONTENTS