General Information of the Compound
| Compound ID |
CP0470988
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H29N5O4
|
||||||||||||||||||
| Molecular Weight |
511.582
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(CCNc2nc(nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)C#Cc2ccccc2)cc1OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H29N5O4/c1-37-21-10-8-18(14-22(21)38-2)12-13-30-28-24-29(33-23(32-28)11-9-17-6-4-3-5-7-17)34(16-31-24)25-19-15-20(19)26(35)27(25)36/h3-8,10,14,16,19-20,25-27,35-36H,12-13,15H2,1-2H3,(H,30,32,33)/t19-,20+,25+,26+,27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FMAIBXIIXFYTSJ-ROUKPJICSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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: PT00840, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3