(S)-N-(2-(3-CHLOROPHENYL)-4-(4-(3-PHENYLPROPYL)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 CAKYRGCYMHIWJD-GDLZYMKVSA-N
Smiles CN(C[C@@H](CCN1CCC(CCCc2ccccc2)CC1)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4
InChI
InChI=1S/C31H39ClN2O2S/c1-33(37(35,36)31-16-6-3-7-17-31)25-29(28-14-9-15-30(32)24-28)20-23-34-21-18-27(19-22-34)13-8-12-26-10-4-2-5-11-26/h2-7,9-11,14-17,24,27,29H,8,12-13,18-23,25H2,1H3/t29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H39ClN2O2S
Molecular Weight 539.17
AlogP 7.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 49.0
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 37.0

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
- 50 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 50 - - -

Cross References

Resources Reference
ChEMBL CHEMBL310780
PubChem 478414
SureChEMBL SCHEMBL8049438
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