(S)-METHYL BUTYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE

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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 FCZXEHBROANXDI-RUZDIDTESA-N
Smiles CCCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OC
InChI
InChI=1S/C28H41N3O4S/c1-4-5-19-31(28(32)35-3)26-17-21-30(22-18-26)20-16-25(24-12-8-6-9-13-24)23-29(2)36(33,34)27-14-10-7-11-15-27/h6-15,25-26H,4-5,16-23H2,1-3H3/t25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H41N3O4S
Molecular Weight 515.71
AlogP 4.42
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 78.54
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 36.0

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
- 15.14 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15.14 - - -

Cross References

Resources Reference
ChEMBL CHEMBL431009
PubChem 44461521
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