N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-INDANE-5-SULFONAMIDE

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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 DBYZLUYCEAGBJM-AYZGCVNQSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccc6CCCc6c5
InChI
InChI=1S/C32H36Cl2N2O3S2/c1-35(41(38,39)27-11-9-23-5-4-6-24(23)19-27)21-26(25-10-12-29(33)30(34)20-25)13-16-36-17-14-32(15-18-36)22-40(37)31-8-3-2-7-28(31)32/h2-3,7-12,19-20,26H,4-6,13-18,21-22H2,1H3/t26-,40?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H36Cl2N2O3S2
Molecular Weight 631.68
AlogP 6.57
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 85.28
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 41.0

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
- 5902.01 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5902.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263647
PubChem 5481749
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