7-PHENYL-3-PHENYLSULFONYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE

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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 MJAGRLIEJNEITD-UHFFFAOYSA-N
Smiles O=C1CC(CC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3)c4ccccc4
InChI
InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H17NO4S
Molecular Weight 379.43
AlogP 2.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 88.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - - 0-10.4
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 5800-7800 18
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 5800-7900 -
Cavia porcellus
- - - - 0-10.4
Homo sapiens
- - - 7000-7800 18

Cross References

Resources Reference
ChEMBL CHEMBL2261733
PubChem 76330242
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