BISTHIANOSTAT

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Synonyms
Status
Molecule Category Free-form

Structure

InChI Key MVJAEZIEZVJAFM-UHFFFAOYSA-N
Smiles O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChI
InChI=1S/C15H18N4O3S2/c20-10(19-22)3-1-2-6-16-13(21)11-12(9-4-5-9)24-15(18-11)14-17-7-8-23-14/h7-9,22H,1-6H2,(H,16,21)(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18N4O3S2
Molecular Weight 366.47
AlogP 2.55
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 104.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 70-260 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 157.79 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 61.49-790 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 61.49-940 - - -
Mus musculus
- - - - 75

Cross References

Resources Reference
ChEMBL CHEMBL3287255
SureChEMBL SCHEMBL15580258
ZINC ZINC000147367160
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