{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-ETHYL-CARBAMIC ACID ETHYL ESTER

/static/temp/default.svg Search structure
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 FUUQBKMKRDQXBE-XMMPIXPASA-N
Smiles CCOC(=O)N(CC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1
InChI
InChI=1S/C27H39N3O4S/c1-4-30(27(31)34-5-2)25-17-20-29(21-18-25)19-16-24(23-12-8-6-9-13-23)22-28(3)35(32,33)26-14-10-7-11-15-26/h6-15,24-25H,4-5,16-22H2,1-3H3/t24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H39N3O4S
Molecular Weight 501.68
AlogP 3.79
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 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
- 39.81 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 39.81 - - -

Cross References

Resources Reference
ChEMBL CHEMBL84029
PubChem 44461581
CONTENTS