6-(4-FLUOROPHENYL)-4-ISOBUTYL-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-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 ZVNZGJWVJFOWNR-UHFFFAOYSA-N
Smiles CC(C)CN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)cc3)NCC4CCOCC4
InChI
InChI=1S/C23H27FN4O2/c1-15(2)14-28-22-20(8-7-19(27-22)17-3-5-18(24)6-4-17)26-21(23(28)29)25-13-16-9-11-30-12-10-16/h3-8,15-16H,9-14H2,1-2H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27FN4O2
Molecular Weight 410.48
AlogP 3.67
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 66.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 223.87 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 223.87 - - -

Cross References

Resources Reference
ChEMBL CHEMBL565116
PubChem 45267756
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