6-(3,4-DIFLUOROPHENYL)-4-(4-METHOXYBENZYL)-2-(2-MORPHOLINOETHYLAMINO)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 GGSBSGUIWFYXMM-UHFFFAOYSA-N
Smiles COc1ccc(CN2C(=O)C(=Nc3ccc(nc23)c4ccc(F)c(F)c4)NCCN5CCOCC5)cc1
InChI
InChI=1S/C27H27F2N5O3/c1-36-20-5-2-18(3-6-20)17-34-26-24(9-8-23(32-26)19-4-7-21(28)22(29)16-19)31-25(27(34)35)30-10-11-33-12-14-37-15-13-33/h2-9,16H,10-15,17H2,1H3,(H,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27F2N5O3
Molecular Weight 507.53
AlogP 3.66
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 79.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL556863
PubChem 45272848
SureChEMBL SCHEMBL8247629
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