(S)-BENZYL CYCLOHEXYLMETHYL(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 NANYKPSEZCGDPM-UUWRZZSWSA-N
Smiles CN(C[C@@H](CCN1CCC(CC1)N(CC2CCCCC2)C(=O)OCc3ccccc3)c4ccccc4)S(=O)(=O)c5ccccc5
InChI
InChI=1S/C37H49N3O4S/c1-38(45(42,43)36-20-12-5-13-21-36)29-34(33-18-10-4-11-19-33)22-25-39-26-23-35(24-27-39)40(28-31-14-6-2-7-15-31)37(41)44-30-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,34-35H,2,6-7,14-15,22-30H2,1H3/t34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H49N3O4S
Molecular Weight 631.87
AlogP 6.87
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 78.53
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 45.0

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
- 794.33 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 794.33 - - -

Cross References

Resources Reference
ChEMBL CHEMBL84351
PubChem 44461804
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