General Information of the Compound
| Compound ID |
CP0471056
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-[(4-chlorophenyl)methoxy]phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H33ClN8O5
|
||||||||||||||||||
| Molecular Weight |
609.087
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(Cl)cc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H33ClN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MUNVDVWWEQGHID-NLJXWPIHSA-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