N-[(S)-2-(3-CHLORO-PHENYL)-4-(4-PHENYL-PIPERAZIN-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 XUUJYYZQRHZSHJ-XMMPIXPASA-N
Smiles CN(C[C@@H](CCN1CCN(CC1)c2ccccc2)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4
InChI
InChI=1S/C27H32ClN3O2S/c1-29(34(32,33)27-13-6-3-7-14-27)22-24(23-9-8-10-25(28)21-23)15-16-30-17-19-31(20-18-30)26-11-4-2-5-12-26/h2-14,21,24H,15-20,22H2,1H3/t24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32ClN3O2S
Molecular Weight 498.08
AlogP 5.37
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 52.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- 699.84 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 699.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL79697
PubChem 5481727
SureChEMBL SCHEMBL8581592
CONTENTS