Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000655 4
Target name Tax id
NAD(+) hydrolase SARM1
Replicase polyprotein 1ab
745.425
Chemical Representations
InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI Key ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
Molecular Formula C21H30N7O17P3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -2.569 Computed by RDKit
Heavy Atom Count 48 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 19 Computed by RDKit
Hydrogen Bond Donor Count 9 Computed by RDKit
Rotatable Bond Count 13 Computed by RDKit
Topological Polar Surface Area 364.150 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
SARS-CoV-2 Inhibition = -9.07 % 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
NAD(+) hydrolase SARM1 Activity Substrate activity at StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in HEK293T cells assessed as increase in in NADase activity in presence of NAD+ incubated for 60 mins by HPLC analysis CHEMBL4421736
NAD(+) hydrolase SARM1 Activity Substrate activity at StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in HEK293T cells assessed as increase in in NADase activity at 100 uM in presence of NAD+ incubated for 60 mins by HPLC analysis CHEMBL4421736
Replicase polyprotein 1ab Inhibition = 6.9929999999999986 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = -0.05 % 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 = -0.05 % 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
Unchecked Delta Tm = 3.0 degrees C Binding affinity to Pseudomonas aeruginosa MurB assessed as change in melting temperature at 1 mM by differential scanning fluorimetry CHEMBL5038657