RESMINOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 1578EUB98L
EPA CompTox DTXSID50235587

Structure

InChI Key FECGNJPYVFEKOD-VMPITWQZSA-N
Smiles CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1
InChI
InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O4S
Molecular Weight 349.41
AlogP 1.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 91.64
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
- 43-877 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 72-72 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 43-877 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4296717
DrugBank DB12392
FDA SRS 1578EUB98L
Guide to Pharmacology 7502
PDB P7D
PubChem 11609955
SureChEMBL SCHEMBL295540
ZINC ZINC000013983495
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