Details of the Drug

General Information of Drug (ID: DMGTFON)

Drug Name
Cbz-Ile-t-ButylGln-Ala-LeuVSMe
Synonyms CHEMBL438612; Cbz-Ile-t-ButylGln-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) 693.9
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H55N5O8S
IUPAC Name
benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)NC(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/C34H55N5O8S/c1-10-23(4)29(38-33(44)47-21-25-14-12-11-13-15-25)32(43)37-27(16-17-28(40)39-34(6,7)8)31(42)35-24(5)30(41)36-26(20-22(2)3)18-19-48(9,45)46/h11-15,18-19,22-24,26-27,29H,10,16-17,20-21H2,1-9H3,(H,35,42)(H,36,41)(H,37,43)(H,38,44)(H,39,40)/b19-18+/t23-,24-,26+,27-,29-/m0/s1
InChIKey
YIFPZVMURBGBNU-NHVLHDLVSA-N
Cross-matching ID
PubChem CID
11621748
TTD ID
D09IMK

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.