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

/static/temp/default.svg Search structure
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 UAWCCUPYYLZMFD-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)C1=CC2=C(CC(CC2=O)c3ccccc3)NC1=O
InChI
InChI=1S/C20H21NO3/c1-20(2,3)18(23)15-11-14-16(21-19(15)24)9-13(10-17(14)22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21NO3
Molecular Weight 323.39
AlogP 2.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 63.24
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - - 0-4.2
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 5100-16000 11-21
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 5100-15000 -
Cavia porcellus
- - - - 0-4.2
Homo sapiens
- - - 16000 11-21

Cross References

Resources Reference
ChEMBL CHEMBL2261736
PubChem 76308484
CONTENTS