N-(4-(4-(3-BENZYLUREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)-N-METHYLBENZENESULFONAMIDE

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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 AARBZINJGYTIMT-UHFFFAOYSA-N
Smiles CN(CC(CCN1CCC(CC1)NC(=O)NCc2ccccc2)c3ccccc3)S(=O)(=O)c4ccccc4
InChI
InChI=1S/C30H38N4O3S/c1-33(38(36,37)29-15-9-4-10-16-29)24-27(26-13-7-3-8-14-26)17-20-34-21-18-28(19-22-34)32-30(35)31-23-25-11-5-2-6-12-25/h2-16,27-28H,17-24H2,1H3,(H2,31,32,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38N4O3S
Molecular Weight 534.71
AlogP 3.82
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 90.13
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 38.0

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
- 2.51 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.51 - - -

Cross References

Resources Reference
ChEMBL CHEMBL309922
PubChem 478440
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