(S)-N-(2-(3-CHLOROPHENYL)-4-(3-OXOSPIRO[ISOINDOLINE-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 LONMDOWNWFZEMN-HSZRJFAPSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)NC(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5
InChI
InChI=1S/C29H32ClN3O3S/c1-32(37(35,36)25-10-3-2-4-11-25)21-23(22-8-7-9-24(30)20-22)14-17-33-18-15-29(16-19-33)27-13-6-5-12-26(27)28(34)31-29/h2-13,20,23H,14-19,21H2,1H3,(H,31,34)/t23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32ClN3O3S
Molecular Weight 538.1
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 78.09
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
- 299.92 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 299.92 - - -

Cross References

Resources Reference
ChEMBL CHEMBL310305
PubChem 5481715
SureChEMBL SCHEMBL8334006
CONTENTS