1'-[4-[2-CHLOROPHENYL(METHYL)SULFONAMIDO]-3-(3,4-DICHLOROPHENYL)-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)]

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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 HMEFFWIAISUKDO-JEDURFTISA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccccc5Cl
InChI
InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)28-9-5-3-7-25(28)31)19-22(21-10-11-24(30)26(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)27-8-4-2-6-23(27)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31Cl3N2O3S2
Molecular Weight 626.06
AlogP 6.5
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 85.28
Molecular species ZWITTERION
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
- 449.78 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 449.78 - - -

Cross References

Resources Reference
ChEMBL CHEMBL88261
PubChem 5481745
SureChEMBL SCHEMBL8333093
CONTENTS