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

/static/temp/default.svg Search structure
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 RNKVVXJENIMACX-MUUNZHRXSA-N
Smiles COC(=O)N(CC1CCCCC1)C2CCN(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c4ccccc4)CC2
InChI
InChI=1S/C31H45N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)25-28(27-14-8-4-9-15-27)18-21-33-22-19-29(20-23-33)34(31(35)38-2)24-26-12-6-3-7-13-26/h4-5,8-11,14-17,26,28-29H,3,6-7,12-13,18-25H2,1-2H3/t28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H45N3O4S
Molecular Weight 555.77
AlogP 5.28
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 78.54
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 39.0

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
- 6.03 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL80043
PubChem 44461713
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