Details of the Drug

General Information of Drug (ID: DMQ1LGV)

• Drug Name: US9346821, B-42
• Synonyms: SCHEMBL17770908; CHEMBL3897108; BDBM234261; US9346821, B-42
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 387.4
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C18H14FN3O4S
  IUPAC Name: 1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid
  Canonical SMILES: C1=CN(C(=C1)C(=O)O)CC2=CC=C(S2)C(=O)OC3=C(C=C(C=C3)C(=N)N)F
  InChI: InChI=1S/C18H14FN3O4S/c19-12-8-10(16(20)21)3-5-14(12)26-18(25)15-6-4-11(27-15)9-22-7-1-2-13(22)17(23)24/h1-8H,9H2,(H3,20,21)(H,23,24)
  InChIKey: FIQOBFTVRYSLKW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71491117
  TTD ID: D03SHV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Enteropeptidase (TMPRSS15)	TTXL0GC	ENTK_HUMAN	Inhibitor	[1]

References

• [1] Heterocyclic carboxylic acid ester derivative. US9346821.