4-(CYCLOHEXYLMETHYL)-6-(3,5-DIMETHYLISOXAZOL-4-YL)-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 HYXSOCPVVNKWLZ-UHFFFAOYSA-N
Smiles Cc1onc(C)c1c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2
InChI
InChI=1S/C25H34N6O3/c1-17-22(18(2)34-29-17)20-8-9-21-24(28-20)31(16-19-6-4-3-5-7-19)25(32)23(27-21)26-10-11-30-12-14-33-15-13-30/h8-9,19H,3-7,10-16H2,1-2H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N6O3
Molecular Weight 466.58
AlogP 2.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 96.09
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 36.31 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 36.31 - - -

Cross References

Resources Reference
ChEMBL CHEMBL550817
PubChem 45270320
SureChEMBL SCHEMBL8248883
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