Details of the Drug

General Information of Drug (ID: DMU7SBD)

Drug Name
Ac-hPhe-Leu-Ala-LeuVSMe
Synonyms CHEMBL207579; Ac-hPhe-Leu-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) 578.8
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H46N4O6S
IUPAC Name
(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]pentanamide
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)/C=C/S(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C
InChI
InChI=1S/C29H46N4O6S/c1-19(2)17-24(15-16-40(7,38)39)32-27(35)21(5)30-29(37)26(18-20(3)4)33-28(36)25(31-22(6)34)14-13-23-11-9-8-10-12-23/h8-12,15-16,19-21,24-26H,13-14,17-18H2,1-7H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t21-,24+,25-,26-/m0/s1
InChIKey
WUQZWLVEKPBGGU-WXIXLNPNSA-N
Cross-matching ID
PubChem CID
11556056
TTD ID
D05VEV

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.