ABEXINOSTAT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII IYO470654U
EPA CompTox DTXSID30229005

Structure

InChI Key MAUCONCHVWBMHK-UHFFFAOYSA-N
Smiles CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChI
InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N3O5
Molecular Weight 397.43
AlogP 2.42
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 104.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Histone deacetylase inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 21-370 - 7-280 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 48-350 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 3.981-52 - 17-24 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 14 - - -
Unclassified protein
- 148 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.981-370 - 7-280 -

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 92223
ChEMBL CHEMBL2103863
DrugBank DB12565
FDA SRS IYO470654U
Guide to Pharmacology 8366
PubChem 11749858
SureChEMBL SCHEMBL444280
ZINC ZINC000006716700
CONTENTS