Details of the Drug

General Information of Drug (ID: DMLZSH1)

• Drug Name: 4-Phenyl-benzo[b]thiophene-2-carboxamidine
• Synonyms: CHEMBL591931; 4-Phenyl-benzo[b]thiophene-2-carboxamidine; SCHEMBL13709464

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); 252.3
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H12N2S
  IUPAC Name: 4-phenyl-1-benzothiophene-2-carboximidamide
  Canonical SMILES: C1=CC=C(C=C1)C2=C3C=C(SC3=CC=C2)C(=N)N
  InChI: InChI=1S/C15H12N2S/c16-15(17)14-9-12-11(7-4-8-13(12)18-14)10-5-2-1-3-6-10/h1-9H,(H3,16,17)
  InChIKey: HKXOXDHVUZHJFV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15230353
  TTD ID: D0EK9T

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.