General Information of the Compound
| Compound ID |
CP0398113
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H35N9O5
|
||||||||||||||||||
| Molecular Weight |
541.613
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccccc3OC)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-6-4-5-7-16(15)38-2/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OUHCEJLDHLLTDI-CMCWBKRRSA-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