N-METHYL-N-(4-(4-(3-METHYLUREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)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 RKVDJYGMZAFHDI-UHFFFAOYSA-N
Smiles CNC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1
InChI
InChI=1S/C24H34N4O3S/c1-25-24(29)26-22-14-17-28(18-15-22)16-13-21(20-9-5-3-6-10-20)19-27(2)32(30,31)23-11-7-4-8-12-23/h3-12,21-22H,13-19H2,1-2H3,(H2,25,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34N4O3S
Molecular Weight 458.62
AlogP 2.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 90.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 32.0

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 CHEMBL83773
PubChem 478439
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