TRICHOSTATIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 3X2S926L3Z
EPA CompTox DTXSID6037063

Structure

InChI Key RTKIYFITIVXBLE-QEQCGCAPSA-N
Smiles CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChI
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O3
Molecular Weight 302.37
AlogP 2.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 69.64
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 700 -
Enzyme
- 1.44-7.2 - 4.365-4.365 -
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 0.15-990 - 0.2-504 17.9-519
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 1.42-776 - 195-980 2.4-95
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
5.2 0.4-600 - 0.13-504 4-100
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 1.42-430 - 401-504 32.8-98
Epigenetic regulator Writer Histone acetyltransferase SRC family
- - - 0.54 -
Membrane receptor
- 20-50 - - 60-95
Other nuclear protein
- 577.6-611.2 - - -
Surface antigen
- 20-50 - - 60-95
Unclassified protein
- 9-25.3 - 0.26-0.84 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alcaligenaceae bacterium FB188
- 17 - 700 -
Enterovirus
- 600 - - -
Homo sapiens
5.2-380 0.4-990 - 0.13-980 2.4-519
Influenza A virus (A/Hong Kong/8/1968(H2N2))
- 8 - - -
Mus musculus
- 1.44-250 - 1.072 60-98
Plasmodium falciparum
- 0.6-15.6 - - 78.1-93.3
Plasmodium falciparum 3D7
- 16 - - -
Rattus norvegicus
- 12-26.3 - - -
Toxoplasma gondii
- 41 - - -
Zea mays
- 0.4-7.2 - 4.365-4.365 -

Cross References

Resources Reference
ChEBI 46024
ChEMBL CHEMBL99
DrugBank DB04297
FDA SRS 3X2S926L3Z
Guide to Pharmacology 7005
PDB TSN
SureChEMBL SCHEMBL19886
ZINC ZINC000100014731
CONTENTS