(+)-(S)-3-(1-(BENZO[D][1,3]DIOXOL-5-YL)-2-(2-METHOXY-4-METHYLPHENYLSULFONAMIDO)-2-OXOETHYL)-1-METHYL-1H-INDOLE-6-CARBOXYLIC ACID

/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 RXNZJEAMURXNLG-VWLOTQADSA-N
Smiles COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)O
InChI
InChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24N2O8S
Molecular Weight 536.55
AlogP 4.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 141.54
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 38.0

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
- 4.2-347 - 4.2-1459 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.2-325000 - 4.2-1459 -

Cross References

Resources Reference
ChEMBL CHEMBL2261359
PubChem 9807200
SureChEMBL SCHEMBL803855
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