Details of the Drug

General Information of Drug (ID: DMOL79W)

Drug Name
N-(2,5-Dimethylphenyl)-N'-hydroxyoctanediamide
Synonyms CHEMBL1093357; BDBM50314144
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.37
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H24N2O3
IUPAC Name
N-(2,5-dimethylphenyl)-N'-hydroxyoctanediamide
Canonical SMILES
CC1=CC(=C(C=C1)C)NC(=O)CCCCCCC(=O)NO
InChI
InChI=1S/C16H24N2O3/c1-12-9-10-13(2)14(11-12)17-15(19)7-5-3-4-6-8-16(20)18-21/h9-11,21H,3-8H2,1-2H3,(H,17,19)(H,18,20)
InChIKey
QLSOBWNGPFAWKY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45141957
TTD ID
D0B8RC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Biological and biophysical properties of the histone deacetylase inhibitor suberoylanilide hydroxamic acid are affected by the presence of short al... J Med Chem. 2010 Mar 11;53(5):1937-50.