6-(4-FLUOROPHENYL)-4-(PYRIDIN-2-YLMETHYL)-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 ZITXLUSHUFDGGV-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(Cc5ccccn5)c3n2
InChI
InChI=1S/C25H24FN5O2/c26-19-6-4-18(5-7-19)21-8-9-22-24(30-21)31(16-20-3-1-2-12-27-20)25(32)23(29-22)28-15-17-10-13-33-14-11-17/h1-9,12,17H,10-11,13-16H2,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24FN5O2
Molecular Weight 445.49
AlogP 3.13
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 79.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 20.42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 20.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL562208
PubChem 45269469
ZINC ZINC43074653
CONTENTS