5-BENZOYL-6-PHENYL-3-PHENYLSULFONYLPYRIDIN-2(1H)-ONE

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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 NWLLXYZNVRLDHH-UHFFFAOYSA-N
Smiles O=C(C1=C(NC(=O)C(=C1)S(=O)(=O)c2ccccc2)c3ccccc3)c4ccccc4
InChI
InChI=1S/C24H17NO4S/c26-23(18-12-6-2-7-13-18)20-16-21(30(28,29)19-14-8-3-9-15-19)24(27)25-22(20)17-10-4-1-5-11-17/h1-16H,(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H17NO4S
Molecular Weight 415.46
AlogP 3.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 88.69
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - - 0-7.53
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - - 0-11
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 8-8
Cavia porcellus
- - - - 0-7.53
Homo sapiens
- - - - 0-11

Cross References

Resources Reference
ChEMBL CHEMBL2261731
PubChem 76319384
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