5'-AMINO-4-METHANESULFONYL-1,1':3',1''-TERPHENYL

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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 WENKTMFOOJVDSO-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(cc1)c2cc(N)cc(c2)c3ccccc3
InChI
InChI=1S/C19H17NO2S/c1-23(21,22)19-9-7-15(8-10-19)17-11-16(12-18(20)13-17)14-5-3-2-4-6-14/h2-13H,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17NO2S
Molecular Weight 323.41
AlogP 3.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 68.54
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 23-85
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 23-85

Cross References

Resources Reference
ChEMBL CHEMBL2262933
PubChem 76308551
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