(E)-3-[4-(3,4-DICHLORO-BENZENESULFONYLAMINO)-PHENYL]-N-HYDROXY-ACRYLAMIDE

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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 WAJRLVVOBKIZMX-FPYGCLRLSA-N
Smiles ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChI
InChI=1S/C15H12Cl2N2O4S/c16-13-7-6-12(9-14(13)17)24(22,23)19-11-4-1-10(2-5-11)3-8-15(20)18-21/h1-9,19,21H,(H,18,20)/b8-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12Cl2N2O4S
Molecular Weight 387.24
AlogP 3.13
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 103.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL95850
PubChem 22986772
SureChEMBL SCHEMBL5020628
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