Details of the Drug

General Information of Drug (ID: DMJV1SY)

• Drug Name: PMID29671355-Compound-55
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 408.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C26H24N4O
  IUPAC Name: N-(2-aminophenyl)-4-[[1-(1H-indol-6-ylmethyl)azetidin-3-ylidene]methyl]benzamide
  Canonical SMILES: C1C(=CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N)CN1CC4=CC5=C(C=C4)C=CN5
  InChI: InChI=1S/C26H24N4O/c27-23-3-1-2-4-24(23)29-26(31)22-9-5-18(6-10-22)13-20-16-30(17-20)15-19-7-8-21-11-12-28-25(21)14-19/h1-14,28H,15-17,27H2,(H,29,31)
  InChIKey: YLZQVWHBPTVEHO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 60198673
  TTD ID: D0OU0J

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 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[1]
Histone deacetylase 3 (HDAC3)	TT4YWTO	HDAC3_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	6.27E-01	0.11	0.33

References

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