Details of the Drug

General Information of Drug (ID: DMH2SU4)

• Drug Name: Ac-hPhe-Leu-Gly-LeuVSMe
• Synonyms: CHEMBL209243; Ac-hPhe-Leu-Gly-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); 564.7
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C28H44N4O6S
  IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide
  Canonical SMILES: CC(C)C[C@@H](/C=C/S(=O)(=O)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C
  InChI: InChI=1S/C28H44N4O6S/c1-19(2)16-23(14-15-39(6,37)38)31-26(34)18-29-27(35)25(17-20(3)4)32-28(36)24(30-21(5)33)13-12-22-10-8-7-9-11-22/h7-11,14-15,19-20,23-25H,12-13,16-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/b15-14+/t23-,24+,25+/m1/s1
  InChIKey: NYFDCVWCYDTELB-GNEZGTDISA-N
• Cross-matching ID:
  PubChem CID: 11713852
  TTD ID: D09GZQ

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.