(S)-4-NITROBENZYL 1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL(PROPYL)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 MHXBCXIPENANJY-GDLZYMKVSA-N
Smiles CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccc(cc4)[N+](=O)[O-]
InChI
InChI=1S/C33H42N4O6S/c1-3-21-36(33(38)43-26-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)25-34(2)44(41,42)32-12-8-5-9-13-32/h4-17,29-30H,3,18-26H2,1-2H3/t29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H42N4O6S
Molecular Weight 622.77
AlogP 5.44
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 15.0
Polar Surface Area 124.36
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 44.0

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
- 1.51 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.51 - - -

Cross References

Resources Reference
ChEMBL CHEMBL421342
CONTENTS