Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000838 2
Target name Tax id
Replicase polyprotein 1ab 2697049.0
836.391
Chemical Representations
InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11?,12?,13?,14?,19-,20-/m1/s1
InChI Key YOAHKNVSNCMZGQ-GMKVLROZSA-N
SMILES Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
Molecular Formula C20H28N10O19P4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -2.446 Computed by RDKit
Heavy Atom Count 53 Computed by RDKit
Ring Count 6 Computed by RDKit
Hydrogen Bond Acceptor Count 25 Computed by RDKit
Hydrogen Bond Donor Count 10 Computed by RDKit
Rotatable Bond Count 14 Computed by RDKit
Topological Polar Surface Area 433.970 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
SARS-CoV-2 Inhibition = 2.33 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging CHEMBL4303101
Replicase polyprotein 1ab Inhibition = 17.89 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = -0.03 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = -0.03 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565