(E)-3-[4-(4-CHLORO-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 XYDHOUZMEAEBTG-XCVCLJGOSA-N
Smiles ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChI
InChI=1S/C15H13ClN2O4S/c16-12-4-8-14(9-5-12)23(21,22)18-13-6-1-11(2-7-13)3-10-15(19)17-20/h1-10,18,20H,(H,17,19)/b10-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13ClN2O4S
Molecular Weight 352.79
AlogP 2.46
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 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 75 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 75 - - -

Cross References

Resources Reference
ChEMBL CHEMBL318642
PubChem 11473639
SureChEMBL SCHEMBL5050276
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