Details of the Drug

General Information of Drug (ID: DM80A3V)

• Drug Name: PMID29671355-Compound-44
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 458.4
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C20H25F3N4O5
  IUPAC Name: (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide
  Canonical SMILES: C1CC(=O)N[C@H]1C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC2=CC=CC(=C2)C(F)(F)F
  InChI: InChI=1S/C20H25F3N4O5/c21-20(22,23)12-5-4-6-13(11-12)24-18(30)14(7-2-1-3-8-17(29)27-32)26-19(31)15-9-10-16(28)25-15/h4-6,11,14-15,32H,1-3,7-10H2,(H,24,30)(H,25,28)(H,26,31)(H,27,29)/t14-,15+/m0/s1
  InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
• Cross-matching ID:
  PubChem CID: 72710871
  TTD ID: D0N2DK

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 10 (HDAC10)	TTYHPU6	HDA10_HUMAN	Inhibitor	[1]
Histone deacetylase 11 (HDAC11)	TT8K17W	HDA11_HUMAN	Inhibitor	[1]
Histone deacetylase 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[1]
Histone deacetylase 3 (HDAC3)	TT4YWTO	HDAC3_HUMAN	Inhibitor	[1]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[1]
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_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.