2-(4-(CYCLOHEXYLMETHYL)-6-(6-METHOXYPYRIDIN-3-YL)-3-OXO-3,4-DIHYDROPYRIDO[2,3-B]PYRAZIN-2-YLAMINO)-N,N-DIMETHYLACETAMIDE

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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 ROEGNRKYBCGLFT-UHFFFAOYSA-N
Smiles COc1ccc(cn1)c2ccc3N=C(NCC(=O)N(C)C)C(=O)N(CC4CCCCC4)c3n2
InChI
InChI=1S/C24H30N6O3/c1-29(2)21(31)14-26-22-24(32)30(15-16-7-5-4-6-8-16)23-19(27-22)11-10-18(28-23)17-9-12-20(33-3)25-13-17/h9-13,16H,4-8,14-15H2,1-3H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N6O3
Molecular Weight 450.53
AlogP 2.68
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 100.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 14.45 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL561952
PubChem 45268652
SureChEMBL SCHEMBL8244123
ZINC ZINC43119934
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