Details of the Drug

General Information of Drug (ID: DMR6P8T)

• Drug Name: US9346821, B-13
• Synonyms: CHEMBL3890156; SCHEMBL17771462; BDBM234246; US9346821, B-13
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 506.5
  Logarithm of the Partition Coefficient (xlogp); -1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C22H23FN4O7S
  IUPAC Name: (2S)-2-[[(2R)-1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
  Canonical SMILES: C1C[C@@H](N(C1)CC2=CC=C(S2)C(=O)OC3=C(C=C(C=C3)C(=N)N)F)C(=O)N[C@@H](CC(=O)O)C(=O)O
  InChI: InChI=1S/C22H23FN4O7S/c23-13-8-11(19(24)25)3-5-16(13)34-22(33)17-6-4-12(35-17)10-27-7-1-2-15(27)20(30)26-14(21(31)32)9-18(28)29/h3-6,8,14-15H,1-2,7,9-10H2,(H3,24,25)(H,26,30)(H,28,29)(H,31,32)/t14-,15+/m0/s1
  InChIKey: CEBSLTBKCPYKRD-LSDHHAIUSA-N
• Cross-matching ID:
  PubChem CID: 71491842
  TTD ID: D09VFP

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.