R-306465

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Synonyms
Status
Molecule Category Free-form
UNII 5WD7KK1IIQ
EPA CompTox DTXSID00209218

Structure

InChI Key MUTBJZVSRNUIHA-UHFFFAOYSA-N
Smiles O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChI
InChI=1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19N5O4S
Molecular Weight 413.46
AlogP 1.26
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 115.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 2.5-27 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 4.6-46 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 4.3-66 - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 2.1-6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.1-66 - - -

Cross References

Resources Reference
ChEMBL CHEMBL609583
DrugBank DB12382
FDA SRS 5WD7KK1IIQ
PubChem 10309899
SureChEMBL SCHEMBL1663202
ZINC ZINC000003818418
CONTENTS