N-ETHYL-N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)ACETAMIDE

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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 GYZLSKRUVXZPIG-UHFFFAOYSA-N
Smiles CCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)C
InChI
InChI=1S/C26H37N3O3S/c1-4-29(22(2)30)25-16-19-28(20-17-25)18-15-24(23-11-7-5-8-12-23)21-27(3)33(31,32)26-13-9-6-10-14-26/h5-14,24-25H,4,15-21H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H37N3O3S
Molecular Weight 471.66
AlogP 2.8
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 69.31
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 33.0

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
- 120.23 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 120.23 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282505
PubChem 478418
SureChEMBL SCHEMBL8031835
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