N-HYDROXY-3-METHYL-5-(4-(PHENYLSULFONAMIDO)PHENYL)PENT-3-ENAMIDE

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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 FAVUXJOKPYBGNW-VGOFMYFVSA-N
Smiles C\C(=C/Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)\CC(=O)NO
InChI
InChI=1S/C18H20N2O4S/c1-14(13-18(21)19-22)7-8-15-9-11-16(12-10-15)20-25(23,24)17-5-3-2-4-6-17/h2-7,9-12,20,22H,8,13H2,1H3,(H,19,21)/b14-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O4S
Molecular Weight 360.43
AlogP 2.74
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 103.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

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 CHEMBL2235660
PubChem 76318869
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