General Information of the Compound
| Compound ID |
CP0393761
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(naphthalen-2-ylmethylamino)purin-9-yl]selenolane-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H22N6O3Se
|
||||||||||||||||||
| Molecular Weight |
497.417
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc4ccccc4c3)ncnc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H22N6O3Se/c1-23-21(31)18-16(29)17(30)22(32-18)28-11-27-15-19(25-10-26-20(15)28)24-9-12-6-7-13-4-2-3-5-14(13)8-12/h2-8,10-11,16-18,22,29-30H,9H2,1H3,(H,23,31)(H,24,25,26)/t16-,17+,18-,22+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IYLDAMOUTMJQCF-RQXXJAGISA-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