Details of the Drug

General Information of Drug (ID: DMCVXBE)

Drug Name

E-64D

Synonyms

E64D; E64d; Aloxistatin; Aloxistatin [INN]; Aloxistatina; Aloxistatina [Spanish]; Aloxistatine; Aloxistatine [French]; Aloxistatinum; Aloxistatinum [Latin]; BRN 5354546; C17H30N2O5; CCRIS 1934; CHEMBL63440; E 64c ethyl ester; E 64d; EP 453; EST; EST (pharmaceutical); L5W337AOUR; Loxistatin; MLS000028372; NSC 694281; SMR000058552; UNII-L5W337AOUR

Indication

Disease Entry	ICD 11	Status	REF
Middle East Respiratory Syndrome (MERS)	1D64	Preclinical	[1]
Severe acute respiratory syndrome (SARS)	1D65	Preclinical	[1]
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Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

342.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C17H30N2O5
IUPAC Name: ethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
Canonical SMILES: CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChI: InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
InChIKey: SRVFFFJZQVENJC-IHRRRGAJSA-N

Cross-matching ID

PubChem CID: 65663
ChEBI ID: CHEBI:101381
CAS Number: 88321-09-9
TTD ID: D0NY2E

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HUMAN cathepsin L (CTSL)	TTS586L	CATL1_HUMAN	Blocker	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Microtubule-associated proteins 1A/1B light chain 3B (MAP1LC3B)	OTUYHB84	MLP3B_HUMAN	Post-Translational Modifications	[2]
Sequestosome-1 (SQSTM1)	OTGY5D5J	SQSTM_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.
2	Antidepressant drug sertraline modulates AMPK-MTOR signaling-mediated autophagy via targeting mitochondrial VDAC1 protein. Autophagy. 2021 Oct;17(10):2783-2799. doi: 10.1080/15548627.2020.1841953. Epub 2020 Nov 9.