General Information of the Compound
| Compound ID |
CP0529960
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H25F2N5O4
|
||||||||||||||||||
| Molecular Weight |
533.535
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(CCNc2nc(nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)C#Cc2ccc(F)c(F)c2)ccc1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H25F2N5O4/c1-39-21-11-15(3-6-20(21)36)8-9-31-27-23-28(35(13-32-23)24-16-12-17(16)25(37)26(24)38)34-22(33-27)7-4-14-2-5-18(29)19(30)10-14/h2-3,5-6,10-11,13,16-17,24-26,36-38H,8-9,12H2,1H3,(H,31,33,34)/t16-,17+,24+,25+,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MFJXVVUWMPMXER-CPANBIMZSA-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