RAC-3-(1-(BENZO[D][1,3]DIOXOL-5-YL)-2-(4-ISOPROPYLPHENYLSULFONAMIDO)-2-OXOETHYL)-1-ETHYL-1H-INDOLE-6-CARBOXYLIC ACID

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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 GBDHMDQPXDYBRO-UHFFFAOYSA-N
Smiles CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c3ccc4OCOc4c3)c5ccc(cc15)C(=O)O
InChI
InChI=1S/C29H28N2O7S/c1-4-31-15-23(22-11-7-20(29(33)34)13-24(22)31)27(19-8-12-25-26(14-19)38-16-37-25)28(32)30-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H,30,32)(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N2O7S
Molecular Weight 548.61
AlogP 5.16
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 132.31
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

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
- 32-69 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 32-69 - - -

Cross References

Resources Reference
ChEMBL CHEMBL23833
PubChem 18738879
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