4-(CYCLOHEXYLMETHYL)-6-(6-METHOXYPYRIDIN-3-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 HOMJGWXHCJJBEQ-UHFFFAOYSA-N
Smiles COc1ccc(cn1)c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2
InChI
InChI=1S/C26H34N6O3/c1-34-23-10-7-20(17-28-23)21-8-9-22-25(30-21)32(18-19-5-3-2-4-6-19)26(33)24(29-22)27-11-12-31-13-15-35-16-14-31/h7-10,17,19H,2-6,11-16,18H2,1H3,(H,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34N6O3
Molecular Weight 478.59
AlogP 3.24
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 92.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 26.92 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 26.92 - - -

Cross References

Resources Reference
ChEMBL CHEMBL560408
PubChem 45269493
SureChEMBL SCHEMBL8245923
ZINC ZINC43076605
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