Details of the Drug

General Information of Drug (ID: DMPJN0M)

• Drug Name: PMID29671355-Compound-21
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 423.4
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C20H20F3N3O4
  IUPAC Name: N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
  Canonical SMILES: C1COCCN1C(=O)N(CC2=CC=C(C=C2)C(=O)NO)C3=CC=CC(=C3)C(F)(F)F
  InChI: InChI=1S/C20H20F3N3O4/c21-20(22,23)16-2-1-3-17(12-16)26(19(28)25-8-10-30-11-9-25)13-14-4-6-15(7-5-14)18(27)24-29/h1-7,12,29H,8-11,13H2,(H,24,27)
  InChIKey: SOEPWATUUFBVRJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86295624
  TTD ID: D0LP1K

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 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[1]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[1]
Histone deacetylase 7 (HDAC7)	TTMUEK1	HDAC7_HUMAN	Inhibitor	[1]
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_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 4 (HDAC4)	DTT	HDAC4	6.31E-01	-0.12	-0.17
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	5.21E-01	0.1	0.23

References

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