Chemical Information
Antiviral agent ID	DrugRepV_8355
Antiviral agent name	((4-((3,3-difluoro-[1,1-biphenyl]-4-yl)(hydroxyimino)methyl)pyrimidin-2-yl)amino)benzonitrile
IUPAC Name	((4-((3,3'-difluoro-[1,1'-biphenyl]-4-yl)(hydroxyimino)methyl)pyrimidin-2-yl)amino)benzonitrile
SMILES (canonical)	O\N=C(\C1=CC=NC(NC2=CC=C(C=C2)C#N)=N1)C1=CC=C(C=C1F)C1=CC(F)=CC=C1
Molecular Formula	C24H15F2N5O
Molecular Weight (g/mol)	427.415
Structural Information
Clinical Information
Biological Information
Secondary Indication	Human immunodeficiency virus (HIV) 1 E138K
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Model system) [cell lines/ animal models]	MT-4 cells
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Drug concentration)	0.144 ± 0.9 μM
Secondary Indication (Cell based assay)	MTT assay
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	EC50 [ 50 % ]
Reference	Yang Y, Pannecouque C, Clercq E, Zhuang C, Chen FE..Privileged scaffold inspired design of novel oxime-biphenyl-DAPYs in treatment of HIV-1..Bioorg Chem. 2020 Jun;99:103825. doi: 10.1016/j.bioorg.2020.103825. PMID:32334191
Comment	Molecular docking and dynamics simulation predicted and disclosed the binding mode of compound 7d with the RT, providing the explanation on the antiviral activity. These results were helpful for subsequent structural optimizations in anti-HIV-1 drug discovery.