Details of the Drug

General Information of Drug (ID: DMF5N4O)

• Drug Name: N-(2-naphthylsulfonyl)-glycyl-glycine-nitrile
• Synonyms: dipeptide-derived nitrile, 38; CHEMBL200338; BDBM20117

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 303.34
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C14H13N3O3S
  IUPAC Name: N-(cyanomethyl)-2-(naphthalen-2-ylsulfonylamino)acetamide
  Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCC(=O)NCC#N
  InChI: InChI=1S/C14H13N3O3S/c15-7-8-16-14(18)10-17-21(19,20)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,17H,8,10H2,(H,16,18)
  InChIKey: LVYWXNHSBUSHNC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11652399
  TTD ID: D07SOQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin S (CTSS)	TTUMQVO	CATS_HUMAN	Inhibitor	[1]

References

• [1] Interaction of papain-like cysteine proteases with dipeptide-derived nitriles. J Med Chem. 2005 Dec 1;48(24):7688-707.