FIMEPINOSTAT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 3S9RX35S5X
EPA CompTox DTXSID90712307

Structure

InChI Key JOWXJLIFIIOYMS-UHFFFAOYSA-N
Smiles COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChI
InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24N8O4S
Molecular Weight 508.56
AlogP 2.14
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 138.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Histone deacetylase inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 185-431 - - -
Enzyme Transferase
- 6.3-374 - - -
Enzyme
- 6.3-374 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class I
126.25 0.36-426 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 6.8-674 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
221.75 2.8-674 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 5-132 - - -
Unclassified protein
- 1.8-3.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.7-221.75 0.36-674 - - -

Target Conservation

Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: Histone deacetylase
Description: Histone deacetylase 3
Organism : Homo sapiens
O15379 ENSG00000171720
Protein: PI3-kinase p110-alpha subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: PI3-kinase p110-beta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Organism : Homo sapiens
P42338 ENSG00000051382
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
ChEMBL CHEMBL3622533
DrugBank DB11891
FDA SRS 3S9RX35S5X
Guide to Pharmacology 8952
PubChem 54575456
SureChEMBL SCHEMBL1284705
ZINC ZINC000073488511
CONTENTS