General Information of the Compound
| Compound ID |
CP0241358
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R)-5-((R)-6-amino-2-phenylethynyl-9H-purin-3-yl)-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
2-phenylethynyl-NECA
2-phenylethynylNECA
PENECA
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H20N6O4
|
||||||||||||||||||
| Molecular Weight |
408.418
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SWXXHYTUMIMRFO-KSVNGYGVSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Clinical Information about the Compound