DOMATINOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 264ARM7UXX

Structure

InChI Key PRXXYMVLYKJITB-IZZDOVSWSA-N
Smiles Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1
InChI
InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21N5O3S
Molecular Weight 447.52
AlogP 3.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 112.01
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 130-600 - - -
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 130-600 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4283683
DrugBank DB13101
FDA SRS 264ARM7UXX
PubChem 15985904
SureChEMBL SCHEMBL1613939
ZINC ZINC000034851244
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