(S)-N-(2-(3-CHLOROPHENYL)-4-(3-OXO-2,3-DIHYDROSPIRO[INDENE-1,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE

/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 MWFPHTFCMXOFGJ-XMMPIXPASA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5
InChI
InChI=1S/C30H33ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33ClN2O3S
Molecular Weight 537.11
AlogP 5.27
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 66.06
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 37.0

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
- 3396.25 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3396.25 - - -

Cross References

Resources Reference
ChEMBL CHEMBL82880
PubChem 5481713
SureChEMBL SCHEMBL8101875
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