4-(CYCLOHEXYLMETHYL)-6-(4-FLUOROPHENYL)-2-(PYRIDIN-3-YLMETHYLAMINO)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 TYOHABJIXOLDDV-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)c2ccc3N=C(NCc4cccnc4)C(=O)N(CC5CCCCC5)c3n2
InChI
InChI=1S/C26H26FN5O/c27-21-10-8-20(9-11-21)22-12-13-23-25(31-22)32(17-18-5-2-1-3-6-18)26(33)24(30-23)29-16-19-7-4-14-28-15-19/h4,7-15,18H,1-3,5-6,16-17H2,(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26FN5O
Molecular Weight 443.52
AlogP 4.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 70.48
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
- 13.49 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 13.49 - - -

Cross References

Resources Reference
ChEMBL CHEMBL563661
PubChem 45268639
SureChEMBL SCHEMBL8245834
ZINC ZINC43076793
CONTENTS