Details of the Drug

General Information of Drug (ID: DMU26R7)

• Drug Name: US8609715, B-61
• Synonyms: CHEMBL3639418; SCHEMBL12581324; BDBM109704; US8609715, B-61
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 465.5
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C20H20FN3O7S
  IUPAC Name: (2S)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-methylthiophen-2-yl]propanoylamino]butanedioic acid
  Canonical SMILES: CC1=C(SC(=C1)C(=O)OC2=C(C=C(C=C2)C(=N)N)F)CCC(=O)N[C@@H](CC(=O)O)C(=O)O
  InChI: InChI=1S/C20H20FN3O7S/c1-9-6-15(20(30)31-13-3-2-10(18(22)23)7-11(13)21)32-14(9)4-5-16(25)24-12(19(28)29)8-17(26)27/h2-3,6-7,12H,4-5,8H2,1H3,(H3,22,23)(H,24,25)(H,26,27)(H,28,29)/t12-/m0/s1
  InChIKey: KUFWXCZSAUGMIW-LBPRGKRZSA-N
• Cross-matching ID:
  PubChem CID: 53242141
  TTD ID: D0L8BY

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] Heteroarylcarboxylic acid ester derivative. US8609715.