(S)-3-CARBAMOYLBENZYL 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 JKNSMKIIYWRJFW-SSEXGKCCSA-N
Smiles CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4cccc(c4)C(=O)N
InChI
InChI=1S/C34H44N4O5S/c1-3-20-38(34(40)43-26-27-11-10-14-29(24-27)33(35)39)31-18-22-37(23-19-31)21-17-30(28-12-6-4-7-13-28)25-36(2)44(41,42)32-15-8-5-9-16-32/h4-16,24,30-31H,3,17-23,25-26H2,1-2H3,(H2,35,39)/t30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H44N4O5S
Molecular Weight 620.8
AlogP 4.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 121.63
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
- 0.794 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.794 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282509
PubChem 76327166
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