DrugRepV|Encyclopedia for antivirals

Chemical, Structural, Clinical and Biological details of Antiviral agents ID: DrugRepV_5752

Chemical Information
Antiviral agent ID DrugRepV_5752
Antiviral agent name Nelfinavir Mesylate
IUPAC Name (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
SMILES (canonical) CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
SMILES (isomeric) CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
Molecular Formula C33H49N3O7S2
Molecular Weight (g/mol) 663.889

InChl InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

Synonyms Nelfinavir mesilate | Nelfinavir-mesylate | AG 1343 Mesylate
Structural Information

Clinical Information
Category Antiinfectives For Systemic Use
Biological Information
Primary Indication (Disease Category) Infectious Disease
Primary Indication (Disease) Acquired immunodeficiency syndrome
Secondary Indication Dengue virus (DENV) 2 DENV-2 replicon
Secondary Indication (Approaches) Experimental
Secondary Indication (Methods) In-vitro
Secondary Indication (Model system) [cell lines/ animal models] BHK-21
Secondary Indication (Mode of viral infection) Adsorption
Secondary Indication (Viral titer) 0.2 MOI
Secondary Indication (Mode of drug delivery) Culture
Secondary Indication (Time of drug delivery) Post infection
Secondary Indication (Duration of drug delivery) 48 hours
Secondary Indication (Drug concentration) 10 μM
Secondary Indication (Cell based assay) Luciferase reporter assay
Secondary Indication (Change) No significant effect
Secondary Indication (Type of Inhibition) Percentage Inhibition [ 0 % ]
Reference Wang S, Liu Y, Guo J, Wang P, Zhang L, Xiao G, Wang W..Screening of FDA-Approved Drugs for Inhibitors of Japanese Encephalitis Virus Infection..J Virol. 2017 Oct 13;91(21). pii: e01055-17. doi: 10.1128/JVI.01055-17. Print 2017 Nov 1. PMID:28814523
Comment This study provides five antiflavivirus candidates and identifies cytoplasmic calcium to be a novel antiviral target for the treatment of JEV infection.

Copyright © 2019. CSIR-Institute of Microbial Technology, Chandigarh, INDIA.

Chemical Information
Antiviral agent ID	DrugRepV_5752
Antiviral agent name	Nelfinavir Mesylate
IUPAC Name	(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
SMILES (canonical)	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
SMILES (isomeric)	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
Molecular Formula	C33H49N3O7S2
Molecular Weight (g/mol)	663.889
InChl	InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
Synonyms	Nelfinavir mesilate \| Nelfinavir-mesylate \| AG 1343 Mesylate
Structural Information

Clinical Information
Category	Antiinfectives For Systemic Use
Biological Information
Primary Indication (Disease Category)	Infectious Disease
Primary Indication (Disease)	Acquired immunodeficiency syndrome
Secondary Indication	Dengue virus (DENV) 2 DENV-2 replicon
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Model system) [cell lines/ animal models]	BHK-21
Secondary Indication (Mode of viral infection)	Adsorption
Secondary Indication (Viral titer)	0.2 MOI
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Time of drug delivery)	Post infection
Secondary Indication (Duration of drug delivery)	48 hours
Secondary Indication (Drug concentration)	10 μM
Secondary Indication (Cell based assay)	Luciferase reporter assay
Secondary Indication (Change)	No significant effect
Secondary Indication (Type of Inhibition)	Percentage Inhibition [ 0 % ]
Reference	Wang S, Liu Y, Guo J, Wang P, Zhang L, Xiao G, Wang W..Screening of FDA-Approved Drugs for Inhibitors of Japanese Encephalitis Virus Infection..J Virol. 2017 Oct 13;91(21). pii: e01055-17. doi: 10.1128/JVI.01055-17. Print 2017 Nov 1. PMID:28814523
Comment	This study provides five antiflavivirus candidates and identifies cytoplasmic calcium to be a novel antiviral target for the treatment of JEV infection.