N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1,1-DIOXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-3-NITRO-BENZENESULFONAMIDE

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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 WJKSMIKOFOWSCB-JOCHJYFZSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc(c5)[N+](=O)[O-]
InChI
InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-6-4-5-23(18-24)34(35)36)19-22(21-9-10-26(30)27(31)17-21)11-14-33-15-12-29(13-16-33)20-41(37,38)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31Cl2N3O6S2
Molecular Weight 652.61
AlogP 5.5
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 137.33
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 42.0

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
- 799.83 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 799.83 - - -

Cross References

Resources Reference
ChEMBL CHEMBL313072
PubChem 478501
SureChEMBL SCHEMBL8331806
CONTENTS