Details of the Drug

General Information of Drug (ID: DM21JVF)

Drug Name
Cbz-Glu(OtBu)-Ala-LeuVSMe
Synonyms CHEMBL208015; Cbz-Glu(OtBu)-Ala-LeuVSMe
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 581.7
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H43N3O8S
IUPAC Name
tert-butyl (4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)/C=C/S(=O)(=O)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C28H43N3O8S/c1-19(2)17-22(15-16-40(7,36)37)30-25(33)20(3)29-26(34)23(13-14-24(32)39-28(4,5)6)31-27(35)38-18-21-11-9-8-10-12-21/h8-12,15-16,19-20,22-23H,13-14,17-18H2,1-7H3,(H,29,34)(H,30,33)(H,31,35)/b16-15+/t20-,22+,23-/m0/s1
InChIKey
LRSBIKVQDTUNIU-DSNMTOQLSA-N
Cross-matching ID
PubChem CID
11621207
TTD ID
D0K0KT

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.