ETHYL 4-((2,4,6-TRIOXOTETRAHYDROPYRIMIDIN-5(6H)-YLIDENE)METHYL)PIPERAZINE-1-CARBOXYLATE

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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 XUIHGVGKLMEMAN-UHFFFAOYSA-N
Smiles CCOC(=O)N1CCN(CC1)C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C12H16N4O5/c1-2-21-12(20)16-5-3-15(4-6-16)7-8-9(17)13-11(19)14-10(8)18/h7H,2-6H2,1H3,(H2,13,14,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N4O5
Molecular Weight 296.28
AlogP -0.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 108.05
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - - 8-25
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 8-25

Cross References

Resources Reference
ChEMBL CHEMBL2262483
PubChem 76312213
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