(+/-)-(S)-TERT-BUTYL ETHYL(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 KQUMJWICVOFFEQ-RUZDIDTESA-N
Smiles CCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C29H43N3O4S/c1-6-32(28(33)36-29(2,3)4)26-18-21-31(22-19-26)20-17-25(24-13-9-7-10-14-24)23-30(5)37(34,35)27-15-11-8-12-16-27/h7-16,25-26H,6,17-23H2,1-5H3/t25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H43N3O4S
Molecular Weight 529.73
AlogP 4.37
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 78.54
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 37.0

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
- 30.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 30.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL79930
PubChem 44461561
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