1-(5-CHLOROPENTYL)-4-METHYL-5-PHENYL-N-(4-(THIOPHEN-3-YL)PHENYL)-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 GKGNNZNHKIBWOJ-UHFFFAOYSA-N
Smiles Cc1c(nn(CCCCCCl)c1c2ccccc2)C(=O)Nc3ccc(cc3)c4ccsc4
InChI
InChI=1S/C26H26ClN3OS/c1-19-24(26(31)28-23-12-10-20(11-13-23)22-14-17-32-18-22)29-30(16-7-3-6-15-27)25(19)21-8-4-2-5-9-21/h2,4-5,8-14,17-18H,3,6-7,15-16H2,1H3,(H,28,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26ClN3OS
Molecular Weight 464.02
AlogP 6.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 75.16
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

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
- - - 19.8-19.82 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 19.8-19.82 -

Cross References

Resources Reference
ChEMBL CHEMBL2296782
PubChem 76331284
CONTENTS