Details of the Drug

General Information of Drug (ID: DMY4M3J)

Drug Name
Cbz-Ile-MetO2-Ala-LeuVSMe
Synonyms CHEMBL383730; Cbz-Ile-MetO2-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) 658.8
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H46N4O9S2
IUPAC Name
benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS(=O)(=O)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/C29H46N4O9S2/c1-8-20(4)25(33-29(37)42-17-22-12-10-9-11-13-22)28(36)32-24(18-44(7,40)41)27(35)30-21(5)26(34)31-23(16-19(2)3)14-15-43(6,38)39/h9-15,19-21,23-25H,8,16-18H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/b15-14+/t20-,21-,23+,24-,25-/m0/s1
InChIKey
HIMUOMBMABFMIW-VHISICEBSA-N
Cross-matching ID
PubChem CID
11585523
TTD ID
D0B3US

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.