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
TTD ID
D0QY3R

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.