General Information of the Compound
| Compound ID |
CP0431958
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
8-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propoxy]phenyl]-1,3-dimethyl-7H-purine-2,6-dione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H31ClN6O3
|
||||||||||||||||||
| Molecular Weight |
523.037
|
||||||||||||||||||
| Canonical SMILES |
Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCCN2CCN(Cc3ccccc3Cl)CC2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H31ClN6O3/c1-31-25-23(26(35)32(2)27(31)36)29-24(30-25)19-8-10-21(11-9-19)37-17-5-12-33-13-15-34(16-14-33)18-20-6-3-4-7-22(20)28/h3-4,6-11H,5,12-18H2,1-2H3,(H,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ACDUFNNGCHAONI-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