Chemical Information
Antiviral agent ID	DrugRepV_8037
Antiviral agent name	4-{3-[2-carboxy-2-(3-{3-[2-({1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl}carbamoyl)ethoxy]-2,2-bis({[2-({1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl}carbamoyl)ethoxy]methyl})propoxy}propanamido)ethyl]-1H-indol-2-yl}benzoic acid
IUPAC Name	4-{3-[2-carboxy-2-(3-{3-[2-({1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl}carbamoyl)ethoxy]-2,2-bis({[2-({1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl}carbamoyl)ethoxy]methyl})propoxy}propanamido)ethyl]-1H-indol-2-yl}benzoic acid
SMILES (canonical)	OC(=O)C(CC1=C(NC2=CC=CC=C12)C1=CC=C(C=C1)C(O)=O)NC(=O)CCOCC(COCCC(=O)NC(CC1=C(NC2=CC=CC=C12)C1=CC=C(C=C1)C(O)=O)C(O)=O)(COCCC(=O)NC(CC1=C(NC2=CC=CC=C12)C1=CC=C(C=C1)C(O)=O)C(O)=O)COCCC(=O)NC(CC1=C(NC2=CC=CC=C12)C1=CC=C(C=C1)C(O)=O)C(O)=O
Molecular Formula	C89H84N8O24
Molecular Weight (g/mol)	1649.683
Structural Information
Clinical Information
Biological Information
Secondary Indication	Enterovirus (EV-A71) NA BrCr
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Model system) [cell lines/ animal models]	RD Cells
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Drug concentration)	0.63 ± 0.1 μM
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	EC90 [ 90 % ]
Secondary Indication (Cytotoxicity)	56.4 μM
Reference	Martinez-Gualda B, Sun L, Marti-Mari O, Noppen S, Abdelnabi R, Bator CM, Quesada E, Delang L, Mirabelli C, Lee H, Schols D, Neyts J, Hafenstein S, Camarasa MJ, Gago F, San-Felix A..Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors..J Med Chem. 2020 Jan 9;63(1):349-368. doi: 10.1021/acs.jmedchem.9b01737. PMID:31809045
Comment	Critical for anti-HIV/EV71 activity is the presence of extra phenyl rings, bearing one or two carboxylates, at the C2 position of the indole ring of each Trp residue.