RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(1-ETHYL-1H-INDOL-3-YL)-N-(4-ISOPROPYLPHENYLSULFONYL)ACETAMIDE

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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 IRSFNAANHUHAKL-UHFFFAOYSA-N
Smiles CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c3ccc4OCOc4c3)c5ccccc15
InChI
InChI=1S/C28H28N2O5S/c1-4-30-16-23(22-7-5-6-8-24(22)30)27(20-11-14-25-26(15-20)35-17-34-25)28(31)29-36(32,33)21-12-9-19(10-13-21)18(2)3/h5-16,18,27H,4,17H2,1-3H3,(H,29,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28N2O5S
Molecular Weight 504.6
AlogP 5.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 95.01
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 36.0

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
- 560 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 560 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261356
PubChem 76326542
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