Details of the Drug

General Information of Drug (ID: DM2F0CQ)

• Drug Name: PMID29671355-Compound-59
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 429.5
  Topological Polar Surface Area (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C24H23N5OS
  IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide
  Canonical SMILES: C1CN(CCN1)C2=CC3=CN=C(C=C3C=C2)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N
  InChI: InChI=1S/C24H23N5OS/c25-20-6-4-17(23-2-1-11-31-23)14-21(20)28-24(30)22-13-16-3-5-19(12-18(16)15-27-22)29-9-7-26-8-10-29/h1-6,11-15,26H,7-10,25H2,(H,28,30)
  InChIKey: SRWKZCCXNJSFMX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 130319551
  TTD ID: D0C9NX

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

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