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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:30270
CAS Number: 66701-25-5
TTD ID: D09FGQ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.