SID11113926

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Synonyms
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 AJFFBPZYXRNAIC-UHFFFAOYSA-N
Smiles Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCOCC4
InChI
InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19Cl2IN4O2
Molecular Weight 557.21
AlogP 5.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 59.39
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
- - - 13.2-13.24 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 13.2-13.24 -

Cross References

Resources Reference
ChEMBL CHEMBL476833
PubChem 4302962
SureChEMBL SCHEMBL1517458
ZINC ZINC02575699
CONTENTS