L-749372

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Synonyms
Molecule Category Free-form
UNII 163N8LK4P3
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 JKCIKWIXDFDPQX-FQEVSTJZSA-N
Smiles O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)COc3cccnc3
InChI
InChI=1S/C22H24IN3O4S/c23-18-5-9-22(10-6-18)31(28,29)26-19-7-3-17(4-8-19)11-13-25-14-20(27)16-30-21-2-1-12-24-15-21/h1-10,12,15,20,25-27H,11,13-14,16H2/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24IN3O4S
Molecular Weight 553.41
AlogP 2.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 108.93
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

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) Monoamine receptor Adrenergic receptor
3.6 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.6 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL294042
FDA SRS 163N8LK4P3
PubChem 10437614
CONTENTS