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

/static/temp/default.svg Search structure
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 NDGZCXONAFXCEW-ZFPLWWAGSA-N
Smiles CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4
InChI
InChI=1S/C31H44Cl2N2O3S2/c1-3-4-5-6-7-10-21-40(37,38)34(2)23-26(25-13-14-28(32)29(33)22-25)15-18-35-19-16-31(17-20-35)24-39(36)30-12-9-8-11-27(30)31/h8-9,11-14,22,26H,3-7,10,15-21,23-24H2,1-2H3/t26-,39?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H44Cl2N2O3S2
Molecular Weight 627.73
AlogP 7.41
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 85.28
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 40.0

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
- 1798.87 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1798.87 - - -

Cross References

Resources Reference
ChEMBL CHEMBL91045
PubChem 478495
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