4-(CYCLOHEXYLMETHYL)-6-(PYRIDIN-4-YL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE

/static/temp/default.svg Search structure
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 XJDPFZZXEVNDLY-UHFFFAOYSA-N
Smiles O=C1N(CC2CCCCC2)c3nc(ccc3N=C1NCC4CCOCC4)c5ccncc5
InChI
InChI=1S/C25H31N5O2/c31-25-23(27-16-18-10-14-32-15-11-18)28-22-7-6-21(20-8-12-26-13-9-20)29-24(22)30(25)17-19-4-2-1-3-5-19/h6-9,12-13,18-19H,1-5,10-11,14-17H2,(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H31N5O2
Molecular Weight 433.55
AlogP 3.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 79.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 33.88 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 33.88 - - -

Cross References

Resources Reference
ChEMBL CHEMBL563130
PubChem 45272888
SureChEMBL SCHEMBL8247776
ZINC ZINC43070699
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