3-BUTYL-1-(2-OXO-2-PHENYLETHYL)QUINAZOLINE-2,4(1H,3H)-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 ALHXFCRRZXOYPS-UHFFFAOYSA-N
Smiles CCCCN1C(=O)N(CC(=O)c2ccccc2)c3ccccc3C1=O
InChI
InChI=1S/C20H20N2O3/c1-2-3-13-21-19(24)16-11-7-8-12-17(16)22(20(21)25)14-18(23)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O3
Molecular Weight 336.38
AlogP 3.56
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 57.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B
- - - - 22
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 22

Cross References

Resources Reference
ChEMBL CHEMBL2237339
PubChem 76322657
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