1'-[3-(3,4-DICHLOROPHENYL)-4-METHYL(3-PYRIDYL)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 SZOUSEZBVHLILP-SHGGLHHZSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccnc5
InChI
InChI=1S/C28H31Cl2N3O3S2/c1-32(38(35,36)23-5-4-13-31-18-23)19-22(21-8-9-25(29)26(30)17-21)10-14-33-15-11-28(12-16-33)20-37(34)27-7-3-2-6-24(27)28/h2-9,13,17-18,22H,10-12,14-16,19-20H2,1H3/t22-,37?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31Cl2N3O3S2
Molecular Weight 592.6
AlogP 4.68
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 98.17
Molecular species ZWITTERION
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
- 8491.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8491.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL89167
PubChem 5481750
CONTENTS