General Information of the Compound
| Compound ID |
CP0376108
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1,3-dipropyl-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H24F3N7O3
|
||||||||||||||||||
| Molecular Weight |
527.507
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(Cc2cc(on2)-c2ccc(cc2)C(F)(F)F)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H24F3N7O3/c1-3-9-34-22-20(23(36)35(10-4-2)24(34)37)30-21(31-22)16-12-29-33(13-16)14-18-11-19(38-32-18)15-5-7-17(8-6-15)25(26,27)28/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,30,31)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTNFLFXQFWBCKN-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