1'-[3-(3-CHLOROPHENYL)-4-METHYL(PHENYL)SULFONAMIDO-(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 ITHOBZKJMFCARD-LHTANEHXSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5
InChI
InChI=1S/C29H33ClN2O3S2/c1-31(37(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-36(33)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-,36?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33ClN2O3S2
Molecular Weight 557.17
AlogP 5.17
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 37.0

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
- 699.84 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 699.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL83338
PubChem 5481702
SureChEMBL SCHEMBL8336050
CONTENTS