5-((CYCLOHEXYLAMINO)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE

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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 GFPIQZBNRHCDPV-UHFFFAOYSA-N
Smiles O=C1NC(=O)C(=CNC2CCCCC2)C(=O)N1
InChI
InChI=1S/C11H15N3O3/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h6-7,12H,1-5H2,(H2,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N3O3
Molecular Weight 237.26
AlogP 0.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 87.3
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 17.0

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
- 7000 - - 20-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 7000 - - 20-100

Cross References

Resources Reference
ChEMBL CHEMBL1880624
PubChem 5335688
ZINC ZINC06192211
CONTENTS