N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-ISOQUINOLINE-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 IWIHHWOGMQWLMU-GXIPDCQLSA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cncc6ccccc56
InChI
InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)31-20-35-19-24-6-2-3-7-26(24)31)21-25(23-10-11-28(33)29(34)18-23)12-15-37-16-13-32(14-17-37)22-41(38)30-9-5-4-8-27(30)32/h2-11,18-20,25H,12-17,21-22H2,1H3/t25-,41?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33Cl2N3O3S2
Molecular Weight 642.66
AlogP 5.27
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 98.17
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 42.0

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 CHEMBL2259881
PubChem 76315543
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