RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-(HYDROXYMETHYL)-1-METHYL-1H-INDOL-3-YL)-N-TOSYLACETAMIDE

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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 ZJAICLYAYAWLME-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(CO)ccc45
InChI
InChI=1S/C26H24N2O6S/c1-16-3-7-19(8-4-16)35(31,32)27-26(30)25(18-6-10-23-24(12-18)34-15-33-23)21-13-28(2)22-11-17(14-29)5-9-20(21)22/h3-13,25,29H,14-15H2,1-2H3,(H,27,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N2O6S
Molecular Weight 492.54
AlogP 3.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 115.24
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor
- 34 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 34 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261362
PubChem 22467219
SureChEMBL SCHEMBL7687246
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