SID11113928

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 3I4FA44MAI
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 BUZAJRPLUGXRAB-UHFFFAOYSA-N
Smiles Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCCCC4
InChI
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21Cl2IN4O
Molecular Weight 555.24
AlogP 6.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
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
- - - 7.48-7.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 7.48-7.5 -

Cross References

Resources Reference
ChEMBL CHEMBL285932
FDA SRS 3I4FA44MAI
PubChem 2125
SureChEMBL SCHEMBL1040316
ZINC ZINC01997139
CONTENTS