General Information of the Compound
| Compound ID |
CP0381591
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-(2-(2-(1-aminocyclohexyl)ethynyl)-6-(ethylamino)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H31N7O4
|
||||||||||||||||||
| Molecular Weight |
457.535
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(N)CCCCC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H31N7O4/c1-3-24-18-14-19(28-13(27-18)8-11-22(23)9-6-5-7-10-22)29(12-26-14)21-16(31)15(30)17(33-21)20(32)25-4-2/h12,15-17,21,30-31H,3-7,9-10,23H2,1-2H3,(H,25,32)(H,24,27,28)/t15-,16+,17-,21+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CQPKMYIGFLVCFM-GRXQJBFDSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3