DrugRepV|Encyclopedia for antivirals

Chemical, Structural, Clinical and Biological details of Antiviral agents ID: DrugRepV_8257

Chemical Information
Antiviral agent ID DrugRepV_8257
Antiviral agent name Cabozantinib malate
IUPAC Name 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid
SMILES (canonical) COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C(C(C(=O)O)O)C(=O)O
SMILES (isomeric) COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C([C@@H](C(=O)O)O)C(=O)O
Molecular Formula C32H30FN3O10
Molecular Weight (g/mol) 635.6

InChl InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
Structural Information

Clinical Information
Biological Information
Primary Indication (Disease Category) Non Infectious Disease
Primary Indication (Disease) Metastatic medullary thyroid cancer
Secondary Indication Vaccinia virus (VACV) NA NA
Secondary Indication (Approaches) Experimental
Secondary Indication (Methods) In-vitro
Secondary Indication (Model system) [cell lines/ animal models] HeLa cells
Secondary Indication (Viral titer) 0.01 MOI
Secondary Indication (Mode of drug delivery) Culture
Secondary Indication (Duration of drug delivery) 24 hours
Secondary Indication (Drug concentration) 10 μM
Secondary Indication (Change) Decrease
Secondary Indication (Type of Inhibition) Percent inhibition [ 79.3 % ]
Reference Peng C, Zhou Y, Cao S, Pant A, Campos Guerrero ML, McDonald P, Roy A, Yang Z..Identification of Vaccinia Virus Inhibitors and Cellular Functions Necessary for Efficient Viral Replication by Screening Bioactives and FDA-Approved Drugs..Vaccines (Basel). 2020 Jul 21;8(3):E401. doi: 10.3390/vaccines8030401. PMID:32708182
Comment A customized compound library was screened that contained over 3200 bioactives and FDA (Food and Drug Administration)-approved chemicals, most having known cellular targets, for their inhibitory effects on VACV replication. We identified over 140 compounds that suppressed VACV replication. Many of these hits target cellular pathways previously reported to be required for efficient VACV replication, validating the effectiveness of our screening.

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

Chemical Information
Antiviral agent ID	DrugRepV_8257
Antiviral agent name	Cabozantinib malate
IUPAC Name	1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid
SMILES (canonical)	COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C(C(C(=O)O)O)C(=O)O
SMILES (isomeric)	COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C([C@@H](C(=O)O)O)C(=O)O
Molecular Formula	C32H30FN3O10
Molecular Weight (g/mol)	635.6
InChl	InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
Structural Information

Clinical Information
Biological Information
Primary Indication (Disease Category)	Non Infectious Disease
Primary Indication (Disease)	Metastatic medullary thyroid cancer
Secondary Indication	Vaccinia virus (VACV) NA NA
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Model system) [cell lines/ animal models]	HeLa cells
Secondary Indication (Viral titer)	0.01 MOI
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Duration of drug delivery)	24 hours
Secondary Indication (Drug concentration)	10 μM
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	Percent inhibition [ 79.3 % ]
Reference	Peng C, Zhou Y, Cao S, Pant A, Campos Guerrero ML, McDonald P, Roy A, Yang Z..Identification of Vaccinia Virus Inhibitors and Cellular Functions Necessary for Efficient Viral Replication by Screening Bioactives and FDA-Approved Drugs..Vaccines (Basel). 2020 Jul 21;8(3):E401. doi: 10.3390/vaccines8030401. PMID:32708182
Comment	A customized compound library was screened that contained over 3200 bioactives and FDA (Food and Drug Administration)-approved chemicals, most having known cellular targets, for their inhibitory effects on VACV replication. We identified over 140 compounds that suppressed VACV replication. Many of these hits target cellular pathways previously reported to be required for efficient VACV replication, validating the effectiveness of our screening.