General Information of the Compound
| Compound ID |
CP0438040
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H24ClN5O2S
|
||||||||||||||||||
| Molecular Weight |
506.031
|
||||||||||||||||||
| Canonical SMILES |
Cc1cccc(CCNc2nc(nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)C#Cc2ccc(Cl)s2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H24ClN5O2S/c1-14-3-2-4-15(11-14)9-10-28-25-21-26(31-20(30-25)8-6-16-5-7-19(27)35-16)32(13-29-21)22-17-12-18(17)23(33)24(22)34/h2-5,7,11,13,17-18,22-24,33-34H,9-10,12H2,1H3,(H,28,30,31)/t17-,18+,22+,23+,24-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SBFAOBRHMFHNPX-RSVOXEIVSA-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