(+)-(S)-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-(HYDROXYMETHYL)-1-METHYL-1H-INDOL-3-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE

/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 PGAMLYVKCIXYNX-SANMLTNESA-N
Smiles COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c2ccc3OCOc3c2)c4cn(C)c5cc(CO)ccc45
InChI
InChI=1S/C27H26N2O7S/c1-16-4-9-25(24(10-16)34-3)37(32,33)28-27(31)26(18-6-8-22-23(12-18)36-15-35-22)20-13-29(2)21-11-17(14-30)5-7-19(20)21/h4-13,26,30H,14-15H2,1-3H3,(H,28,31)/t26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N2O7S
Molecular Weight 522.57
AlogP 3.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 124.47
Molecular species ACID
Aromatic Rings 4.0
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) Short peptide receptor (family A GPCR) Endothelin receptor
- 2.2-683 - 2.2-1503 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.2-765000 - 2.2-1503 -

Cross References

Resources Reference
ChEMBL CHEMBL2261361
PubChem 76312118
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