GIVINOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 5P60F84FBH
EPA CompTox DTXSID70198049

Structure

InChI Key YALNUENQHAQXEA-UHFFFAOYSA-N
Smiles CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChI
InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N3O4
Molecular Weight 421.5
AlogP 4.55
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 90.9
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 7.5-837 - 2-39 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 512-532 - 240-600 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 23-331 - 4.2-4.2 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 287 - - -
Unclassified protein
- 136 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 23-837 - 2-600 -
Zea mays
- 7.5-7.5 - - -

Cross References

Resources Reference
ChEBI 94187
ChEMBL CHEMBL1213492
DrugBank DB12645
FDA SRS 5P60F84FBH
Guide to Pharmacology 7490
PDB QCM
PubChem 9804992
SureChEMBL SCHEMBL1555814
ZINC ZINC000003820616
CONTENTS