Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003597 0 RDV-TP
Target name Tax id
DNA polymerase beta 12663.0
DNA-directed RNA polymerase 12663.0
mitochondrial 12663.0
DNA polymerase alpha subunit 12663.0
531.204
Chemical Representations
InChI InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
InChI Key DFVPCNAMNAPBCX-LTGWCKQJSA-N
SMILES N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Molecular Formula C12H16N5O13P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.506 Computed by RDKit
Heavy Atom Count 33 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 14 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 289.510 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Hepatitis C virus IC50 = 5600.0 nM Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent RNA polymerase using [33P]ATP after 90 mins by phosphoimaging CHEMBL2016498
Unchecked IC50 = 1100.0 nM Inhibition of Respiratory syncytial virus A2 RNA-dependent-RNA polymerase assessed as reduction in RNP transcriptional activity after 90 mins in presence of [gamma-32P]ATP by agarose gel based phosphorimaging assay CHEMBL4007399
Unchecked IC50 = 5000.0 nM Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase preincubated for 5 mins followed by [alpha-33P]GTP addition measured after 90 mins by phosphorimaging assay CHEMBL4007399
DNA-directed RNA polymerase, mitochondrial IC50 > 200000.0 nM Inhibition of human mitochondrial RNA polymerase after 30 mins in presence of [33P]GTP CHEMBL4007399
Unchecked IC50 > 200000.0 nM Inhibition of RNA polymerase 2 in human HeLa cells preincubated for 5 mins with dATP/dGTP/dTTP as substrate followed by addition of cell extract measured after 1 hr by SDS-PAGE method CHEMBL4007399
DNA polymerase alpha subunit IC50 > 200000.0 nM Inhibition of recombinant human DNA polymerase alpha preincubated with enzyme followed by addition of dATP/dGTP/TTP as substrate in presence of [gamma-33P]TTP by phosphorimaging assay CHEMBL4007399
DNA polymerase beta IC50 > 200000.0 nM Inhibition of recombinant human DNA polymerase beta preincubated with enzyme followed by addition of dATP/dGTP/TTP as substrate in presence of [gamma-33P]TTP by phosphorimaging assay CHEMBL4007399
Unchecked IC50 > 200000.0 nM Inhibition of recombinant human DNA polymerase gamma preincubated with enzyme followed by addition of dATP/dGTP/TTP as substrate in presence of [gamma-33P]TTP by phosphorimaging assay CHEMBL4007399
DNA-directed RNA polymerase, mitochondrial Activity = 6.0 % Inhibition of human mitochondrial RNA polymerase assessed as single nucleotide incorporation rate in presence of 5'-[32P]-R12/D18 as primer/template by PAGE based phosphorimaging assay CHEMBL4007399
Unchecked Activity = 0.0 % Inhibition of recombinant human DNA polymerase gamma assessed as single nucleotide incorporation rate after 5 to 90 mins in presence of [32P]-D19/D36 as primer/template by PAGE based phosphorimaging assay CHEMBL4007399
PBMC Drug metabolism Drug level in rhesus monkey PBMC treated with (S)-2-Ethylbutyl 2-(((S)-(((2R,3S,4R,5R)-5-(4-Aminopyrrolo-[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate at 10 mg/kg, iv administered as single bolus dose up to 2 hrs CHEMBL4007399
Unchecked Drug metabolism Drug level in TERT-immortalized HMVEC treated with (2S)-2-ethylbutyl 2-((((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate at 1 uM after 2 to 72 hrs CHEMBL4007399
ADMET Drug metabolism Drug level in human HeLa cells treated with (2S)-2-ethylbutyl 2-((((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate at 1 uM after 2 to 72 hrs CHEMBL4007399
Unchecked Drug metabolism Drug level in human macrophages treated with (2S)-2-ethylbutyl 2-((((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate at 1 uM after 2 to 72 hrs CHEMBL4007399
SARS coronavirus EC50 = 180.0 nM Antiviral activity against SARS coronavirus infected in primary HAE cells CHEMBL4619785
Unchecked CC50 > 100000.0 nM Cytotoxic activity in HAE cells CHEMBL4619785
Middle East respiratory syndrome-related coronavirus EC50 = 860.0 nM Antiviral activity against Middle East respiratory syndrome coronavirus infected in primary HAE cells CHEMBL4619785
Feline coronavirus EC50 = 780.0 nM Antiviral activity against Feline corona virus infected in CRFK cells CHEMBL4619785