General Information of the Compound
| Compound ID |
CP0420802
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[[4-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H28N6O6S
|
||||||||||||||||||
| Molecular Weight |
552.613
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(cc2)C(O)=O)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H28N6O6S/c1-2-11-32-24(33)21-23(29-26(32)36)28-22(27-21)18-7-9-20(10-8-18)39(37,38)31-14-12-30(13-15-31)16-17-3-5-19(6-4-17)25(34)35/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,36)(H,34,35)
Show/Hide
|
||||||||||||||||||
| InChIKey |
KZMXPGKGZSQQOW-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
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3