General Information of the Compound
| Compound ID |
CP0543967
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H25N5O3
|
||||||||||||||||||
| Molecular Weight |
467.529
|
||||||||||||||||||
| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(O)cc3)nc(nc12)C#Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H25N5O3/c33-18-9-6-17(7-10-18)12-13-28-26-22-27(31-21(30-26)11-8-16-4-2-1-3-5-16)32(15-29-22)23-19-14-20(19)24(34)25(23)35/h1-7,9-10,15,19-20,23-25,33-35H,12-14H2,(H,28,30,31)/t19-,20+,23+,24+,25-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
USWJRDNZGKAEGP-IRYUZJHDSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3