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
  ChEBI ID: CHEMBL3655688
  TTD ID: D0RN9V
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.