N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)-2-PHENOXY-N-PROPYLACETAMIDE

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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 XERFUSFVPGQKBI-UHFFFAOYSA-N
Smiles CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)COc4ccccc4
InChI
InChI=1S/C33H43N3O4S/c1-3-22-36(33(37)27-40-31-15-9-5-10-16-31)30-20-24-35(25-21-30)23-19-29(28-13-7-4-8-14-28)26-34(2)41(38,39)32-17-11-6-12-18-32/h4-18,29-30H,3,19-27H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H43N3O4S
Molecular Weight 577.78
AlogP 4.82
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 78.54
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 41.0

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
- 3.98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.98 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282501
PubChem 478451
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