Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002486 2
Target name Tax id
Adenosine A2 receptor 10116.0
Adenosine receptors; A1 & A2 10116.0
Adenosine A1 receptor 10116.0
403.870
Chemical Representations
InChI InChI=1S/C19H22ClN5O3/c1-11(7-12-5-3-2-4-6-12)24-17-14-18(22-9-21-17)25(10-23-14)19-16(27)15(26)13(8-20)28-19/h2-6,9-11,13,15-16,19,26-27H,7-8H2,1H3,(H,21,22,24)/t11-,13-,15-,16-,19?/m1/s1
InChI Key RFSPFAGKJHMAJN-OTWPHILTSA-N
SMILES C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CCl)[C@@H](O)[C@H]1O
Molecular Formula C19H22ClN5O3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 1.727 Computed by RDKit
Heavy Atom Count 28 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 105.320 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 1.6 nM Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand CHEMBL1123411
Adenosine A2 receptor Ki = 1900.0 nM Binding affinity for adenosine A2 receptor in rat striatal membranes using [3H]NECA as radioligand CHEMBL1123411
Adenosine receptors; A1 & A2 Selectivity index = 1200.0 Ratio of binding affinities for A2 and A1 receptors CHEMBL1123411
Mus musculus LAD = 10.0 mg kg-1 Dose required to inhibit mouse locomotor activity by 60% CHEMBL1123411
Mus musculus LAD = 100.0 mg kg-1 CNS activity measured using screen test failure CHEMBL1123411
Rattus norvegicus ED20 = 0.08 mg kg-1 Cardiovascular activity (as 20% decrease in rate). CHEMBL1123411
Rattus norvegicus ED20 = 0.1 mg kg-1 Cardiovascular activity (as 20% decrease in blood pressure). CHEMBL1123411