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

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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 AAOGRFLITNLSTM-OAQYLSRUSA-N
Smiles COC(=O)NC1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1
InChI
InChI=1S/C24H33N3O4S/c1-26(32(29,30)23-11-7-4-8-12-23)19-21(20-9-5-3-6-10-20)13-16-27-17-14-22(15-18-27)25-24(28)31-2/h3-12,21-22H,13-19H2,1-2H3,(H,25,28)/t21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H33N3O4S
Molecular Weight 459.6
AlogP 2.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 87.33
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 32.0

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 CHEMBL310369
PubChem 44461785
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