General Information of the Compound
| Compound ID |
CP0502582
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-(2-chlorobenzyl)-2-(cyclopropylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H20ClN5O2
|
||||||||||||||||||
| Molecular Weight |
421.888
|
||||||||||||||||||
| Canonical SMILES |
COc1cccc(c1)-n1c2nc(NC3CC3)ncc2n(Cc2ccccc2Cl)c1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H20ClN5O2/c1-30-17-7-4-6-16(11-17)28-20-19(12-24-21(26-20)25-15-9-10-15)27(22(28)29)13-14-5-2-3-8-18(14)23/h2-8,11-12,15H,9-10,13H2,1H3,(H,24,25,26)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XOAHRUXRHCAEGD-UHFFFAOYSA-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