Details of the Drug

General Information of Drug (ID: DMPEVQT)

Drug Name
PTosyl-Glu(OtBu)-Ala-LeuVSMe
Synonyms CHEMBL207016; pTosyl-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) 601.8
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H43N3O8S2
IUPAC Name
tert-butyl (4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)/C=C/S(=O)(=O)C
InChI
InChI=1S/C27H43N3O8S2/c1-18(2)17-21(15-16-39(8,34)35)29-25(32)20(4)28-26(33)23(13-14-24(31)38-27(5,6)7)30-40(36,37)22-11-9-19(3)10-12-22/h9-12,15-16,18,20-21,23,30H,13-14,17H2,1-8H3,(H,28,33)(H,29,32)/b16-15+/t20-,21+,23-/m0/s1
InChIKey
RSODQDWVGCCUGL-HSNUOWKJSA-N
Cross-matching ID
PubChem CID
11621347
TTD ID
D0A5WN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_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.