N-(4-(3-PHENYL-1H-INDOL-2-YL)PHENYLSULFONYL)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 QJXSTPCPFJGXDQ-UHFFFAOYSA-N
Smiles CC(=O)NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccccc4
InChI
InChI=1S/C22H18N2O3S/c1-15(25)24-28(26,27)18-13-11-17(12-14-18)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23-22/h2-14,23H,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O3S
Molecular Weight 390.45
AlogP 4.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 87.41
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.178 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 0.178 - - -

Cross References

Resources Reference
ChEMBL CHEMBL500943
PubChem 44586804
SureChEMBL SCHEMBL6351629
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