Details of the Drug

General Information of Drug (ID: DMLXG43)

• Drug Name: US8569313, Inhibitor 19
• Synonyms: SCHEMBL8203194; CHEMBL3655688; US8569313, Inhibitor 19; BDBM104910
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 617.8
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C34H43N5O4S
  IUPAC Name: 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(4-ethylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide
  Canonical SMILES: CCC1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)N[C@@H](CC3=CC(=CC=C3)C(=N)N)C(=O)N4CCC(CC4)CCCC(=O)NC
  InChI: InChI=1S/C34H43N5O4S/c1-3-24-13-15-27(16-14-24)28-9-6-11-30(23-28)44(42,43)38-31(22-26-8-4-10-29(21-26)33(35)36)34(41)39-19-17-25(18-20-39)7-5-12-32(40)37-2/h4,6,8-11,13-16,21,23,25,31,38H,3,5,7,12,17-20,22H2,1-2H3,(H3,35,36)(H,37,40)/t31-/m0/s1
  InChIKey: CGNCDGWBKGYOAP-HKBQPEDESA-N
• Cross-matching ID:
  PubChem CID: 25031103
  TTD ID: D0RN9V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Suppressor of tumorigenicity 14 protein (ST14)	TTPRO7W	ST14_HUMAN	Inhibitor	[1]

References

• [1] Meta-substituted phenyl sulfonyl amides of secondary amino acid amides, the production thereof, and use thereof as matriptase inhibitors. US8569313.