N,1-DIMETHYL-N-[(E,2S)-3-METHYL-2-[2-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)ETHYL]PENT-3-ENYL]IMIDAZOLE-4-SULFONAMIDE

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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 PUBVOKHPVKINPE-ITJXPDJXSA-N
Smiles C\C=C(/C)\[C@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)CN(C)S(=O)(=O)c4cn(C)cn4
InChI
InChI=1S/C25H36N4O3S2/c1-5-20(2)21(16-28(4)34(31,32)24-17-27(3)19-26-24)10-13-29-14-11-25(12-15-29)18-33(30)23-9-7-6-8-22(23)25/h5-9,17,19,21H,10-16,18H2,1-4H3/b20-5+/t21-,33?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36N4O3S2
Molecular Weight 504.71
AlogP 2.7
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 103.1
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 34.0

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
- 1000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259882
PubChem 76322864
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