N-HYDROXY-4-(3-(PHENYLSULFONYL)PROPYL)BENZAMIDE

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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 AODHHUCBDOFHHG-UHFFFAOYSA-N
Smiles ONC(=O)c1ccc(CCCS(=O)(=O)c2ccccc2)cc1
InChI
InChI=1S/C16H17NO4S/c18-16(17-19)14-10-8-13(9-11-14)5-4-12-22(20,21)15-6-2-1-3-7-15/h1-3,6-11,19H,4-5,12H2,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17NO4S
Molecular Weight 319.38
AlogP 2.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 91.85
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 2000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL557560
PubChem 22986815
SureChEMBL SCHEMBL5020663
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