N-CYCLOHEXYL-1-(2,4-DICHLOROPHENYL)-4-(METHOXYMETHYL)-5-(1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)-1H-PYRAZOLE-3-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 BYNMFBSZECDGSU-UHFFFAOYSA-N
Smiles COCc1c(nn(c1C2C3(C)CCC(C3)C2(C)C)c4ccc(Cl)cc4Cl)C(=O)NC5CCCCC5
InChI
InChI=1S/C28H37Cl2N3O2/c1-27(2)17-12-13-28(3,15-17)25(27)24-20(16-35-4)23(26(34)31-19-8-6-5-7-9-19)32-33(24)22-11-10-18(29)14-21(22)30/h10-11,14,17,19,25H,5-9,12-13,15-16H2,1-4H3,(H,31,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H37Cl2N3O2
Molecular Weight 518.52
AlogP 7.3
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 56.15
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

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
- - - 240.99-241 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 240.99-241 -

Cross References

Resources Reference
ChEMBL CHEMBL2296785
PubChem 76334867
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