AR-42

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Synonyms
Status
Molecule Category Free-form
UNII E0GG29V0AQ
EPA CompTox DTXSID4042678

Structure

InChI Key LAMIXXKAWNLXOC-INIZCTEOSA-N
Smiles CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChI
InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O3
Molecular Weight 312.37
AlogP 3.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 78.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 16-300 - - 72-95
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 16-430 - - 0-22
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 6.6-16 - - 100
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 16 - - -
Unclassified protein
- - - - 93
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6.6-430 - - 0-100

Cross References

Resources Reference
ChEMBL CHEMBL191482
DrugBank DB12707
FDA SRS E0GG29V0AQ
PDB QCP
SureChEMBL SCHEMBL2348844
ZINC ZINC000013671721
CONTENTS