(S)-4-NITROBENZYL ALLYL(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 OILSIBXMXYJNPI-GDLZYMKVSA-N
Smiles CN(C[C@@H](CCN1CCC(CC1)N(CC=C)C(=O)OCc2ccc(cc2)[N+](=O)[O-])c3ccccc3)S(=O)(=O)c4ccccc4
InChI
InChI=1S/C33H40N4O6S/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/h3-17,29-30H,1,18-26H2,2H3/t29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40N4O6S
Molecular Weight 620.76
AlogP 5.19
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
- 2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL83335
PubChem 11467704
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