Details of the Drug

General Information of Drug (ID: DM1RPL4)

• Drug Name: PMID29671355-Compound-67
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 235.28
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C11H10FN3S
  IUPAC Name: 9-fluoro-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
  Canonical SMILES: C1CN=C2C3=C(C=C(C=C3)F)SC(=N)N2C1
  InChI: InChI=1S/C11H10FN3S/c12-7-2-3-8-9(6-7)16-11(13)15-5-1-4-14-10(8)15/h2-3,6,13H,1,4-5H2
  InChIKey: QEVWRCSULVKULZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 60201048
  TTD ID: D0M0RE

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]
Histone deacetylase 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[1]
Histone deacetylase 5 (HDAC5)	TTUELN5	HDAC5_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.