5-(4-BROMOPHENYL)-N-CYCLOHEXYL-1-(2,4-DICHLOROPHENYL)-4-(HYDROXYMETHYL)-1H-PYRAZOLE-3-CARBOXAMIDE

/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 ZRJXRICFWLDCDT-UHFFFAOYSA-N
Smiles OCc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Br)cc3)C(=O)NC4CCCCC4
InChI
InChI=1S/C23H22BrCl2N3O2/c24-15-8-6-14(7-9-15)22-18(13-30)21(23(31)27-17-4-2-1-3-5-17)28-29(22)20-11-10-16(25)12-19(20)26/h6-12,17,30H,1-5,13H2,(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22BrCl2N3O2
Molecular Weight 523.25
AlogP 6.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 67.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

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) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
- - - 6-6 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 6-6 -

Cross References

Resources Reference
ChEMBL CHEMBL2296781
PubChem 59747751
SureChEMBL SCHEMBL12053836
CONTENTS