4-(3,5-DIFLUOROBENZYL)-6-(4-FLUOROPHENYL)-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 JTAYVRNLCIPSRV-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(Cc5cc(F)cc(F)c5)c3n2
InChI
InChI=1S/C26H23F3N4O2/c27-19-3-1-18(2-4-19)22-5-6-23-25(32-22)33(15-17-11-20(28)13-21(29)12-17)26(34)24(31-23)30-14-16-7-9-35-10-8-16/h1-6,11-13,16H,7-10,14-15H2,(H,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23F3N4O2
Molecular Weight 480.48
AlogP 4.47
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 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 2.69 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.69 - - -

Cross References

Resources Reference
ChEMBL CHEMBL557059
PubChem 45272849
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