N-{(S)-2-(3-CHLORO-PHENYL)-4-[4-(2-METHOXY-PHENYL)-PIPERIDIN-1-YL]-BUTYL}-N-METHYL-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 HQINIQYECXZZQZ-RUZDIDTESA-N
Smiles COc1ccccc1C2CCN(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c4cccc(Cl)c4)CC2
InChI
InChI=1S/C29H35ClN2O3S/c1-31(36(33,34)27-11-4-3-5-12-27)22-25(24-9-8-10-26(30)21-24)17-20-32-18-15-23(16-19-32)28-13-6-7-14-29(28)35-2/h3-14,21,23,25H,15-20,22H2,1-2H3/t25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H35ClN2O3S
Molecular Weight 527.12
AlogP 5.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 58.23
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 36.0

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
- 1000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL431795
PubChem 478412
SureChEMBL SCHEMBL8041426
CONTENTS