N-(5-(HYDROXYAMINO)-5-OXOPENTYLOXY)-2-METHYL-8-(NAPHTHALEN-2-YL)-8-OXOOCTANAMIDE

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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 LAMJQXDDOHNNDT-UHFFFAOYSA-N
Smiles CC(CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NOCCCCC(=O)NO
InChI
InChI=1S/C24H32N2O5/c1-18(24(29)26-31-16-8-7-13-23(28)25-30)9-3-2-4-12-22(27)21-15-14-19-10-5-6-11-20(19)17-21/h5-6,10-11,14-15,17-18,30H,2-4,7-9,12-13,16H2,1H3,(H,25,28)(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32N2O5
Molecular Weight 428.52
AlogP 3.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 104.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 600 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235267
PubChem 76326087
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