Details of the Drug

General Information of Drug (ID: DMNKC9J)

Drug Name
Cbz-Ile-t-ButylhomoGlu-Ala-LeuVSMe
Synonyms CHEMBL207196; Cbz-Ile-t-ButylhomoGlu-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) 708.9
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C35H56N4O9S
IUPAC Name
tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCC(=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)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C35H56N4O9S/c1-10-24(4)30(39-34(44)47-22-26-15-12-11-13-16-26)33(43)38-28(17-14-18-29(40)48-35(6,7)8)32(42)36-25(5)31(41)37-27(21-23(2)3)19-20-49(9,45)46/h11-13,15-16,19-20,23-25,27-28,30H,10,14,17-18,21-22H2,1-9H3,(H,36,42)(H,37,41)(H,38,43)(H,39,44)/b20-19+/t24-,25-,27+,28-,30-/m0/s1
InChIKey
JWIOGOVPAFUFAB-OKNAZKIESA-N
Cross-matching ID
PubChem CID
11513217
ChEBI ID
CHEMBL207196
TTD ID
D0QY3R
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 B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
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.