Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000038 2
Target name Tax id
Adenosine A2a receptor
DNA ligase
Adenosine A1 receptor
351.363
Chemical Representations
InChI InChI=1S/C15H21N5O5/c16-12-9-13(19-15(18-12)24-7-3-1-2-4-7)20(6-17-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-23H,1-5H2,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1
InChI Key SMRMUZBGCWSILN-IDTAVKCVSA-N
SMILES Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Molecular Formula C15H21N5O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.659 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 148.770 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 14000.0 nM Binding affinity towards adenosine A1 receptor in rat brain cortex CHEMBL1134790
Adenosine A2a receptor Ki = 1000.0 nM Binding affinity towards adenosine A2A receptor in rat brain striatum CHEMBL1134790
Unchecked IC50 = 430.0 nM Inhibition of Staphylococcus aureus LigA by FRET-based assay CHEMBL1806435
Unchecked IC50 = 150.0 nM Inhibition of Streptococcus pneumoniae LigA by FRET-based assay CHEMBL1806435
Streptococcus pneumoniae MIC = 16.0 ug.mL-1 Antibacterial activity against Streptococcus pneumoniae CHEMBL1806435
No relevant target LogD = 0.79 Lipophilicity, log D of the compound in octanol buffer at pH 7.4 by shake flask method CHEMBL1806435
No relevant target Solubility > 1000000.0 nM Equilibrium solubility of the compound CHEMBL1806435
Plasma Fu = 0.66 Plasma protein binding in human assessed as fraction unbound by by equilibrium dialysis method CHEMBL1806435
Staphylococcus aureus MIC = 64.0 ug.mL-1 Antibacterial activity against Staphylococcus aureus CHEMBL1806435
Caco-2 Papp = 0.28 10'-6 cm/s Apparent permeability from apical to basolateral side in human Caco2 cells CHEMBL1806435
Unchecked IC50 = 33000.0 nM Inhibition of Streptococcus pneumoniae LigA L75F mutant CHEMBL3098126
Streptococcus pneumoniae MIC = 8.0 ug.mL-1 Antibacterial activity against Streptococcus pneumoniae ARC548 CHEMBL3098126
Unchecked IC50 = 210.0 nM Inhibition of wild type Streptococcus pneumoniae LigA CHEMBL3098126
Unchecked IC50 Inhibition of Enterococcus faecalis LigA CHEMBL3098126
DNA ligase IC50 = 430.0 nM Inhibition of Staphylococcus aureus LigA CHEMBL3098126
Unchecked IC50 = 510.0 nM Inhibition of Haemophilus influenzae LigA CHEMBL3098126
No relevant target LogD7.4 0.79 ASTRAZENECA: Octan-1-ol/water (pH7.4) distribution coefficent measured by a shake flask method described in J. Biomol. Screen. 2011, 16, 348-355. Experimental range -1.5 to 4.5 CHEMBL3301361