Details of the Drug

General Information of Drug (ID: DM0T1NZ)

• Drug Name: 4-Benzyloxybenzo[b]thiophene-2-carboxamidine
• Synonyms: CHEMBL598191; 4-Benzyloxybenzo[b]thiophene-2-carboxamidine; SCHEMBL13709500

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 282.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H14N2OS
  IUPAC Name: 4-phenylmethoxy-1-benzothiophene-2-carboximidamide
  Canonical SMILES: C1=CC=C(C=C1)COC2=C3C=C(SC3=CC=C2)C(=N)N
  InChI: InChI=1S/C16H14N2OS/c17-16(18)15-9-12-13(7-4-8-14(12)20-15)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H3,17,18)
  InChIKey: BMADCBRXHDOABZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24859718
  TTD ID: D0Z2PJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IX (F9)	TTFEZ5Q	FA9_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Coagulation factor IX (F9)	DTT	F9	5.69E-01	-0.13	-0.45

References

• [1] Studies of benzothiophene template as potent factor IXa (FIXa) inhibitors in thrombosis. J Med Chem. 2010 Feb 25;53(4):1465-72.