Details of the Drug

General Information of Drug (ID: DMCNF36)

• Drug Name: PMID29671355-Compound-73
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 345.27
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C17H10F3N3O2
  IUPAC Name: 2-phenyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
  Canonical SMILES: C1C2=C(C=CC(=C2)C3=NOC(=N3)C(F)(F)F)C(=O)N1C4=CC=CC=C4
  InChI: InChI=1S/C17H10F3N3O2/c18-17(19,20)16-21-14(22-25-16)10-6-7-13-11(8-10)9-23(15(13)24)12-4-2-1-3-5-12/h1-8H,9H2
  InChIKey: FROSXYATWLHDNN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 124194015
  TTD ID: D0T7OQ

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]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[1]
Histone deacetylase 9 (HDAC9)	TT8M4E1	HDAC9_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	1.54E-06	0.66	4.44
Histone deacetylase 6 (HDAC6)	DTT	HDAC6	6.91E-02	0.27	0.79

References

• [1] HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.