4-(2-ETHOXYETHYL)-6-(4-FLUOROPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE

/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 LSGAVFJHQMPCRJ-UHFFFAOYSA-N
Smiles CCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)cc3)NCC4CCOCC4
InChI
InChI=1S/C23H27FN4O3/c1-2-30-14-11-28-22-20(8-7-19(27-22)17-3-5-18(24)6-4-17)26-21(23(28)29)25-15-16-9-12-31-13-10-16/h3-8,16H,2,9-15H2,1H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27FN4O3
Molecular Weight 426.48
AlogP 2.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 76.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 147.91 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 147.91 - - -

Cross References

Resources Reference
ChEMBL CHEMBL550478
PubChem 45271142
SureChEMBL SCHEMBL5306321
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