N-HYDROXY-3-(4-(4-(HYDROXYMETHYL)BENZYL)PHENYL)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 ASTQTCBFXTWJPJ-MDZDMXLPSA-N
Smiles OCc1ccc(Cc2ccc(\C=C\C(=O)NO)cc2)cc1
InChI
InChI=1S/C17H17NO3/c19-12-16-7-5-15(6-8-16)11-14-3-1-13(2-4-14)9-10-17(20)18-21/h1-10,19,21H,11-12H2,(H,18,20)/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17NO3
Molecular Weight 283.32
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 69.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 20 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 20 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235251
PubChem 76329682
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