Details of the Drug

General Information of Drug (ID: DMV8CJK)

Drug Name
Cbz-Ile-hPhe-Ala-LeuVSMe
Synonyms CHEMBL446443; Cbz-Ile-hPhe-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): 3 Molecular Weight (mw) 670.9
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C35H50N4O7S
IUPAC Name
benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)C(=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/C35H50N4O7S/c1-7-25(4)31(39-35(43)46-23-28-16-12-9-13-17-28)34(42)38-30(19-18-27-14-10-8-11-15-27)33(41)36-26(5)32(40)37-29(22-24(2)3)20-21-47(6,44)45/h8-17,20-21,24-26,29-31H,7,18-19,22-23H2,1-6H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)/b21-20+/t25-,26-,29+,30-,31-/m0/s1
InChIKey
BZKLWACICJITOJ-QBZCPKQRSA-N
Cross-matching ID
PubChem CID
11714476
TTD ID
D0RL4S

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.