N-HYDROXY-9-(NAPHTHALEN-2-YL)DEC-9-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 UUJMCLGIRMRVPM-UHFFFAOYSA-N
Smiles ONC(=O)CCCCCCCC(=C)c1ccc2ccccc2c1
InChI
InChI=1S/C20H25NO2/c1-16(9-5-3-2-4-6-12-20(22)21-23)18-14-13-17-10-7-8-11-19(17)15-18/h7-8,10-11,13-15,23H,1-6,9,12H2,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25NO2
Molecular Weight 311.42
AlogP 5.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 49.33
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
- 8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235263
PubChem 76318827
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