N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-4-METHOXY-N-METHYL-BENZENESULFONAMIDE

/static/temp/default.svg Search structure
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 CBYZGFYDJQMMJL-YBXHNAATSA-N
Smiles COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H](CCN2CCC3(CC2)C[S+]([O-])c4ccccc34)c5ccc(Cl)c(Cl)c5
InChI
InChI=1S/C30H34Cl2N2O4S2/c1-33(40(36,37)25-10-8-24(38-2)9-11-25)20-23(22-7-12-27(31)28(32)19-22)13-16-34-17-14-30(15-18-34)21-39(35)29-6-4-3-5-26(29)30/h3-12,19,23H,13-18,20-21H2,1-2H3/t23-,39?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34Cl2N2O4S2
Molecular Weight 621.64
AlogP 5.81
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 94.51
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 349.95 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 349.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL86419
PubChem 478503
SureChEMBL SCHEMBL8333423
CONTENTS