Details of the Drug

General Information of Drug (ID: DMMOPAK)

Drug Name
E-64
Synonyms
e-64; 66701-25-5; CHEMBL189382; AC1NEEQI; SCHEMBL13283063; HMS3369L13; trans-Epoxysuccinyl-leucylamido-[4-guanidino]butane; [L-3-trans-carboxy-oxiran-2-carbonyl]-Leu-agmatin; trans-Epoxysuccinyl-leucylamido- [4-guanidino]butane; [L -3-trans-carboxy- oxiran-2-carbonyl]-Leu-agmatin; 3-({1-[(4-carbamimidamidobutyl)carbamoyl]-3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid; 3-[[1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
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): 1 Molecular Weight (mw) 357.41
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H27N5O5
IUPAC Name
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
InChI
InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
InChIKey
LTLYEAJONXGNFG-DCAQKATOSA-N
Cross-matching ID
PubChem CID
123985
ChEBI ID
CHEMBL30270
CAS Number
66701-25-5
TTD ID
D09FGQ
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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]
Plasmodium Plasmepsin 1 (Malaria PLA1) TTH9VL3 PLM1_PLAFA Inhibitor [2]
Plasmodium Plasmepsin 2 (Malaria PLA2) TTXMNHO PLM2_PLAFA Inhibitor [2]
Virus Cysteine proteinase (Viru VCATH) TTREV7X CATV_GVCPM Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Baculoviral expression and characterization of rodent cathepsin S. Protein Expr Purif. 2001 Oct;23(1):45-54.
2 Antimalarial synergy of cysteine and aspartic protease inhibitors. Antimicrob Agents Chemother. 1998 Sep;42(9):2254-8.
3 Characterization of a cysteine proteinase from Taenia crassiceps cysts. Mol Biochem Parasitol. 1997 Apr;85(2):243-53.