(2S)-2-(3,4-DICHLOROPHENYL)-N-(DIMETHYLSULFAMOYL)-N-METHYL-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTAN-1-AMINE

/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 AXMFPMPIDBXVKP-DKVUXROGSA-N
Smiles CN(C)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4
InChI
InChI=1S/C25H33Cl2N3O3S2/c1-28(2)35(32,33)29(3)17-20(19-8-9-22(26)23(27)16-19)10-13-30-14-11-25(12-15-30)18-34(31)24-7-5-4-6-21(24)25/h4-9,16,20H,10-15,17-18H2,1-3H3/t20-,34?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33Cl2N3O3S2
Molecular Weight 558.58
AlogP 3.85
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 88.52
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 35.0

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
- 2697.74 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2697.74 - - -

Cross References

Resources Reference
ChEMBL CHEMBL90272
PubChem 478493
CONTENTS