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

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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 PJHBYMVWXMMXGU-HSZRJFAPSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccccc5
InChI
InChI=1S/C29H32Cl2N2O4S2/c1-32(39(36,37)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-38(34,35)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32Cl2N2O4S2
Molecular Weight 607.61
AlogP 5.61
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 91.52
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 39.0

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
- 399.94 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 399.94 - - -

Cross References

Resources Reference
ChEMBL CHEMBL421356
PubChem 5481704
SureChEMBL SCHEMBL8331819
CONTENTS