N-HYDROXY-3-(4-((2,4,5-TRIISOPROPYLPHENYL)METHYLSULFONAMIDO)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 OMGCLJKAFKNFTA-XFXZXTDPSA-N
Smiles CC(C)c1cc(C(C)C)c(cc1CS(=O)(=O)Nc2ccc(\C=C/C(=O)NO)cc2)C(C)C
InChI
InChI=1S/C25H34N2O4S/c1-16(2)22-14-24(18(5)6)23(17(3)4)13-20(22)15-32(30,31)27-21-10-7-19(8-11-21)9-12-25(28)26-29/h7-14,16-18,27,29H,15H2,1-6H3,(H,26,28)/b12-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N2O4S
Molecular Weight 458.61
AlogP 5.39
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 103.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

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 CHEMBL2235663
PubChem 76315214
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