N-{4-[4-(3-BENZYL-3-METHYL-1-PROPYL-UREIDO)-PIPERIDIN-1-YL]-2-PHENYL-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 KAPOEWFIQGCQKJ-UHFFFAOYSA-N
Smiles CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)N(C)Cc4ccccc4
InChI
InChI=1S/C34H46N4O3S/c1-4-23-38(34(39)35(2)27-29-14-8-5-9-15-29)32-21-25-37(26-22-32)24-20-31(30-16-10-6-11-17-30)28-36(3)42(40,41)33-18-12-7-13-19-33/h5-19,31-32H,4,20-28H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H46N4O3S
Molecular Weight 590.82
AlogP 5.11
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 72.55
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 42.0

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
- 19.95 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL309447
PubChem 478448
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