N-(5-(4-BROMOPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-1H-PYRAZOL-3-YL)PIPERIDINE-1-CARBOXAMIDE

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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 OKFVHQOOPINIEL-UHFFFAOYSA-N
Smiles Cc1c(NC(=O)N2CCCCC2)nn(c3ccc(Cl)cc3Cl)c1c4ccc(Br)cc4
InChI
InChI=1S/C22H21BrCl2N4O/c1-14-20(15-5-7-16(23)8-6-15)29(19-10-9-17(24)13-18(19)25)27-21(14)26-22(30)28-11-3-2-4-12-28/h5-10,13H,2-4,11-12H2,1H3,(H,26,27,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21BrCl2N4O
Molecular Weight 508.24
AlogP 7.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

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
- - - 46.99-47 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 46.99-47 -

Cross References

Resources Reference
ChEMBL CHEMBL2296779
PubChem 59747725
SureChEMBL SCHEMBL12053825
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