Details of the Drug

General Information of Drug (ID: DM1KDWE)

• Drug Name: Cbz-Ile-Pro-Ala-LeuVSMe
• Synonyms: CHEMBL207670; Cbz-Ile-Pro-Ala-LeuVSMe

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 606.8
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H46N4O7S
  IUPAC Name: benzyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)/C=C/S(=O)(=O)C)NC(=O)OCC2=CC=CC=C2
  InChI: InChI=1S/C30H46N4O7S/c1-7-21(4)26(33-30(38)41-19-23-12-9-8-10-13-23)29(37)34-16-11-14-25(34)28(36)31-22(5)27(35)32-24(18-20(2)3)15-17-42(6,39)40/h8-10,12-13,15,17,20-22,24-26H,7,11,14,16,18-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,38)/b17-15+/t21-,22-,24+,25-,26-/m0/s1
  InChIKey: QUUKVNWZLKQWBG-DHJGLREUSA-N
• Cross-matching ID:
  PubChem CID: 11505372
  TTD ID: D05MDE

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] Optimization of subsite binding to the beta5 subunit of the human 20S proteasome using vinyl sulfones and 2-keto-1,3,4-oxadiazoles: syntheses and c... J Med Chem. 2006 May 18;49(10):2953-68.