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

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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 SUMKUTBDVXRKCI-OAQYLSRUSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccs5
InChI
InChI=1S/C27H30Cl2N2O4S3/c1-30(38(34,35)26-7-4-16-36-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-37(32,33)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30Cl2N2O4S3
Molecular Weight 613.64
AlogP 5.4
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 119.76
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 38.0

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
- 1199.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1199.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL88976
PubChem 5481707
CONTENTS