Details of the Drug

General Information of Drug (ID: DMD6ROZ)

Drug Name

4E2Rcat

Synonyms

CAS 432499-63-3

Indication

Disease Entry	ICD 11	Status	REF
Coronavirus Disease 2019 (COVID-19)	1D6Y	Investigative	[1]
Severe acute respiratory syndrome (SARS)	1D65	Investigative	[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)

455.9

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H14ClNO4S2
IUPAC Name: 5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S
InChI: InChI=1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11-
InChIKey: WOBPZFKXPCYOLU-ODLFYWEKSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HUAMN eIF4E-eIF4G interaction (eIF4E-eIF4G)	TTXQ1JS	.	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Blocking eIF4E-eIF4G interaction as a strategy to impair coronavirus replication. J Virol. 2011 Jul;85(13):6381-9.