N-HYDROXY-9-OXO-9-(4-(4-PHENYLPIPERAZIN-1-YL)PHENYL)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 ASBKFWFYFSTTDJ-UHFFFAOYSA-N
Smiles ONC(=O)CCCCCCCC(=O)c1ccc(cc1)N2CCN(CC2)c3ccccc3
InChI
InChI=1S/C25H33N3O3/c29-24(11-7-2-1-3-8-12-25(30)26-31)21-13-15-23(16-14-21)28-19-17-27(18-20-28)22-9-5-4-6-10-22/h4-6,9-10,13-16,31H,1-3,7-8,11-12,17-20H2,(H,26,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33N3O3
Molecular Weight 423.55
AlogP 4.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 72.88
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
- 4.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235266
PubChem 76318828
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