N,9-DIHYDROXY-9-(NAPHTHALEN-2-YL)NONANAMIDE

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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 ZGPKOOYGJPMUTB-UHFFFAOYSA-N
Smiles ONC(=O)CCCCCCCC(O)c1ccc2ccccc2c1
InChI
InChI=1S/C19H25NO3/c21-18(10-4-2-1-3-5-11-19(22)20-23)17-13-12-15-8-6-7-9-16(15)14-17/h6-9,12-14,18,21,23H,1-5,10-11H2,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25NO3
Molecular Weight 315.41
AlogP 3.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 69.56
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
- 35 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 35 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235659
PubChem 76322523
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