PANOBINOSTAT

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Synonyms
Status
Molecule Category Free-form
ATC L01XH03
UNII 9647FM7Y3Z
EPA CompTox DTXSID40193506

Structure

InChI Key FPOHNWQLNRZRFC-ZHACJKMWSA-N
Smiles Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChI
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N3O2
Molecular Weight 349.43
AlogP 3.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 77.15
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
169.5 0.5-550 - 0.54-750 100
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 0.83-922.2 - 0.6-830 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
150.71 0.83-130 - 0.7-54 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 0.83-121 - 3.5 -
Epigenetic regulator Reader Bromodomain
- 5 - - -
Transcription factor
130 - - - -
Unclassified protein
- 1.673-2.27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4.3-169.5 0.5-922.2 - 0.54-830 -
Human immunodeficiency virus 1
130 - - - -
Plasmodium falciparum
- 1.8-10 - - 100
Plasmodium falciparum 3D7
- 3.3-21 - - -
Plasmodium falciparum Dd2
- 10 - - -
Schistosoma mansoni
- 450 - - -

Cross References

Resources Reference
CAS NUMBER 404950-80-7
ChEBI 85990
ChEMBL CHEMBL483254
DrugBank DB06603
DrugCentral 4682
FDA SRS 9647FM7Y3Z
Guide to Pharmacology 7489
PDB LBH
PharmGKB PA166161307
PubChem 6918837
SureChEMBL SCHEMBL22773814
ZINC ZINC000022010649
CONTENTS