Details of the Drug

General Information of Drug (ID: DM0VBMI)

• Drug Name: PMID29671355-Compound-56
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 383.4
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C24H21N3O2
  IUPAC Name: N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamide
  Canonical SMILES: C=C1CN(C(=O)C2=CC=CC=C12)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N
  InChI: InChI=1S/C24H21N3O2/c1-16-14-27(24(29)20-7-3-2-6-19(16)20)15-17-10-12-18(13-11-17)23(28)26-22-9-5-4-8-21(22)25/h2-13H,1,14-15,25H2,(H,26,28)
  InChIKey: GTLTXEIKQVWSRF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56965342
  TTD ID: D0CH8Q

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 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]

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.