1-(5-CHLORO-PENTYL)-4-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID(ADAMANTAN-1-YLMETHYL)-AMIDE

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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 YCSPWMPBFWQFTH-UHFFFAOYSA-N
Smiles Cc1c(nn(CCCCCCl)c1c2ccccc2)C(=O)NCC34CC5CC(CC(C5)C3)C4
InChI
InChI=1S/C27H36ClN3O/c1-19-24(26(32)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27)30-31(11-7-3-6-10-28)25(19)23-8-4-2-5-9-23/h2,4-5,8-9,20-22H,3,6-7,10-18H2,1H3,(H,29,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36ClN3O
Molecular Weight 454.05
AlogP 6.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 46.92
Molecular species NEUTRAL
Aromatic Rings 2.0
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
- - - 5.98-6 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 5.98-6 -

Cross References

Resources Reference
ChEMBL CHEMBL2296777
PubChem 21064882
SureChEMBL SCHEMBL12053863
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