Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001182 2 NADH
Target name Tax id
Replicase polyprotein 1ab 2697049.0
664.438
Chemical Representations
InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI Key BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
Molecular Formula C21H28N7O14P2+
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -3.016 Computed by RDKit
Heavy Atom Count 44 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 17 Computed by RDKit
Hydrogen Bond Donor Count 8 Computed by RDKit
Rotatable Bond Count 11 Computed by RDKit
Topological Polar Surface Area 318.260 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
SARS-CoV-2 Inhibition = -1.83 % 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 = 32.39 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = 0.12 % 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 = 0.12 % 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