Details of the Drug

General Information of Drug (ID: DMSIMNR)

• Drug Name: N-hydroxy-8-(2-methoxyphenyl)-8-oxooctanamide
• Synonyms: CHEMBL95885; N-hydroxy-8-(2-methoxyphenyl)-8-oxooctanamide; SCHEMBL3382183; BDBM50114815; 8-(2-Methoxy-phenyl)-8-oxo-octanoic acid hydroxyamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 279.33
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C15H21NO4
  IUPAC Name: N-hydroxy-8-(2-methoxyphenyl)-8-oxooctanamide
  Canonical SMILES: COC1=CC=CC=C1C(=O)CCCCCCC(=O)NO
  InChI: InChI=1S/C15H21NO4/c1-20-14-10-7-6-8-12(14)13(17)9-4-2-3-5-11-15(18)16-19/h6-8,10,19H,2-5,9,11H2,1H3,(H,16,18)
  InChIKey: MFYBAPSRZVMJKO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11821974
  TTD ID: D0KM7H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[1]

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

References

• [1] 3D-QSAR studies of HDACs inhibitors using pharmacophore-based alignment. Eur J Med Chem. 2009 Jul;44(7):2868-76.