ENGLITAZONE

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Synonyms
Molecule Category Free-form
UNII ZQW5577C3O
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MVDXXGIBARMXSA-PYUWXLGESA-N
Smiles O=C1NC(=O)C(Cc2ccc3O[C@@H](Cc4ccccc4)CCc3c2)S1
InChI
InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19NO3S
Molecular Weight 353.43
AlogP 4.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 80.7
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
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
1000 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL17669
FDA SRS ZQW5577C3O
PubChem 6918151
SureChEMBL SCHEMBL4727851
CONTENTS