ENTINOSTAT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01XH05
UNII 1ZNY4FKK9H
EPA CompTox DTXSID0041068

Structure

InChI Key INVTYAOGFAGBOE-UHFFFAOYSA-N
Smiles Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChI
InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N4O3
Molecular Weight 376.42
AlogP 3.34
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 106.34
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Histone deacetylase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 730 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class I
180 0.2-950 - 22-360 43.7-98
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 0.5-510 - - 0
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 233 - - 3
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 233-900 - - 59-67
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 38
Membrane receptor
- - - - 85-92
Surface antigen
- - - - 85-92
Unclassified protein
- 77.18-950 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
180-806.2 0.2-950 - 22-360 0-98
Mus musculus
- 750 - - -
Plasmodium falciparum
- 940 - - 50.9

Target Conservation

Protein: Histone deacetylase
Description: Histone deacetylase 3
Organism : Homo sapiens
O15379 ENSG00000171720
Protein: Histone deacetylase
Description: Histone deacetylase 1
Organism : Homo sapiens
Q13547 ENSG00000116478
Protein: Histone deacetylase
Description: Histone deacetylase 7
Organism : Homo sapiens
Q8WUI4 ENSG00000061273
Protein: Histone deacetylase
Description: Histone deacetylase 2
Organism : Homo sapiens
Q92769 ENSG00000196591
Protein: Histone deacetylase
Description: Polyamine deacetylase HDAC10
Organism : Homo sapiens
Q969S8 ENSG00000100429
Protein: Histone deacetylase
Description: Histone deacetylase 11
Organism : Homo sapiens
Q96DB2 ENSG00000163517
Protein: Histone deacetylase
Description: Histone deacetylase 8
Organism : Homo sapiens
Q9BY41 ENSG00000147099
Protein: Histone deacetylase
Description: Histone deacetylase 6
Organism : Homo sapiens
Q9UBN7 ENSG00000094631
Protein: Histone deacetylase
Description: Histone deacetylase 9
Organism : Homo sapiens
Q9UKV0 ENSG00000048052
Protein: Histone deacetylase
Description: Histone deacetylase 5
Organism : Homo sapiens
Q9UQL6 ENSG00000108840

Cross References

Resources Reference
ChEBI 132082
ChEMBL CHEMBL27759
DrugBank DB11841
FDA SRS 1ZNY4FKK9H
Guide to Pharmacology 7007
PubChem 4261
SureChEMBL SCHEMBL148309
ZINC ZINC000001488870
CONTENTS