2,5-DIPHENYL-4-(4-METHYLSULFONYLPHENYL)-1H-IMIDAZOLE

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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 VTDFZODTERQBTH-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccccc4
InChI
InChI=1S/C22H18N2O2S/c1-27(25,26)19-14-12-17(13-15-19)21-20(16-8-4-2-5-9-16)23-22(24-21)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O2S
Molecular Weight 374.46
AlogP 4.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 71.2
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 230-9900 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ovis aries
- 230-9900 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234974
PubChem 76311590
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