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
ChEBI ID
CHEMBL446443
TTD ID
D0RL4S
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.