General Information of the Compound
| Compound ID |
CP0420804
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
8-[4-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H25ClN6O5S
|
||||||||||||||||||
| Molecular Weight |
545.021
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(O)c(Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H25ClN6O5S/c1-2-9-31-23(33)20-22(28-24(31)34)27-21(26-20)15-3-6-17(7-4-15)37(35,36)30-12-10-29(11-13-30)16-5-8-19(32)18(25)14-16/h3-8,14,32H,2,9-13H2,1H3,(H,26,27)(H,28,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OSURRZXGJWBWBW-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