PRACINOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII GPO2JN4UON
EPA CompTox DTXSID00239196

Structure

InChI Key JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Smiles CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChI
InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30N4O2
Molecular Weight 358.49
AlogP 3.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 70.39
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 50-290 - 16-48 92.6
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 126 - 16-107 92.6
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 82-126 - 23-247 92.6
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 126 - 43 92.6
Unclassified protein
- 70 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 50-290 - 16-247 92.6
Plasmodium berghei
- 150 - - -
Plasmodium berghei ANKA
- 150 - - -
Plasmodium falciparum
- 80-80 - - -

Cross References

Resources Reference
ChEBI 95071
ChEMBL CHEMBL1851943
DrugBank DB05223
FDA SRS GPO2JN4UON
Guide to Pharmacology 8365
PubChem 49855250
SureChEMBL SCHEMBL833105
ZINC ZINC000043152558
CONTENTS