T091317

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Synonyms
Molecule Category Free-form
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 SGIWFELWJPNFDH-UHFFFAOYSA-N
Smiles OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12F9NO3S
Molecular Weight 481.33
AlogP 4.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 65.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

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 H Nuclear hormone receptor subfamily 1 group H member 3
190 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
190 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL62136
PDB 444
SureChEMBL SCHEMBL457231
CONTENTS