General Information of the Compound
Compound ID
CP0514062
Compound Name
(2R,3R,4S,5R)-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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Synonyms
89705-21-5
AKOS030526973
APNEA
Adenosine, N6-2-(4-aminophenyl)ethyl
BDBM50453442
CHEMBL1256714
CS-4923
DTXSID40433272
HMS2233B08
HY-18687
LS-15099
MLS000859964
MLS002153195
N-[2-(4-Aminophenyl)ethyl]-adenosine
N6-2-(4-Aminophenyl)ethyladenosine, &gt
SCHEMBL1230660
SMR000326823
XTPOZVLRZZIEBW-SCFUHWHPSA-N
ZINC8660412
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Structure
Formula
C18H22N6O4
Molecular Weight
386.412
Canonical SMILES
Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
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InChI
InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
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InChIKey
XTPOZVLRZZIEBW-SCFUHWHPSA-N
Physicochemical Property
logP
-0.3254
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
151.57
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
10
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9952135
SID: 14927440
ChEMBL ID
CHEMBL1256714
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01827, Adenosine receptor A3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 116 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 2818.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( APNEA )
Drug Name APNEA
Target(s)
Adenosine A2b receptor (ADORA2B)
 Target Info 
Agonist