(S)-N-(2-(3-CHLOROPHENYL)-4-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERIDIN-1-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE

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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 HJKLDWTVFUDTGJ-RUZDIDTESA-N
Smiles CN(C[C@@H](CCN1CCC(CC1)c2cccc(c2)C(F)(F)F)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4
InChI
InChI=1S/C29H32ClF3N2O2S/c1-34(38(36,37)28-11-3-2-4-12-28)21-25(24-8-6-10-27(30)20-24)15-18-35-16-13-22(14-17-35)23-7-5-9-26(19-23)29(31,32)33/h2-12,19-20,22,25H,13-18,21H2,1H3/t25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32ClF3N2O2S
Molecular Weight 565.09
AlogP 6.89
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 49.0
Molecular species BASE
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
- 1999.86 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1999.86 - - -

Cross References

Resources Reference
ChEMBL CHEMBL82838
PubChem 5481726
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