N-METHYL-N-{2-PHENYL-4-[4-(3-PHENYL-1-PROPYL-UREIDO)-PIPERIDIN-1-YL]-BUTYL}-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 CUXOTFRTNXVNGO-UHFFFAOYSA-N
Smiles CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4
InChI
InChI=1S/C32H42N4O3S/c1-3-22-36(32(37)33-29-15-9-5-10-16-29)30-20-24-35(25-21-30)23-19-28(27-13-7-4-8-14-27)26-34(2)40(38,39)31-17-11-6-12-18-31/h4-18,28,30H,3,19-26H2,1-2H3,(H,33,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H42N4O3S
Molecular Weight 562.77
AlogP 4.9
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 81.34
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 40.0

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 CHEMBL445836
PubChem 478444
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