N-METHYL-N-(4-(4-(3-METHYL-1-PROPYLUREIDO)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 HDQQTGJZTJLGQB-UHFFFAOYSA-N
Smiles CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)NC
InChI
InChI=1S/C27H40N4O3S/c1-4-18-31(27(32)28-2)25-16-20-30(21-17-25)19-15-24(23-11-7-5-8-12-23)22-29(3)35(33,34)26-13-9-6-10-14-26/h5-14,24-25H,4,15-22H2,1-3H3,(H,28,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H40N4O3S
Molecular Weight 500.7
AlogP 3.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 81.34
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

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
- 1000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282508
PubChem 76319944
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