General Information of the Compound
| Compound ID |
CP0435769
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[4-chloro-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-4-(trifluoromethyl)benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H15ClF3N5O
|
||||||||||||||||||
| Molecular Weight |
445.832
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1ccc(cc1)C(=O)Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H15ClF3N5O/c22-17-16-12-30(11-10-13-4-2-1-3-5-13)29-18(16)27-20(26-17)28-19(31)14-6-8-15(9-7-14)21(23,24)25/h1-9,12H,10-11H2,(H,27,28,29,31)
Show/Hide
|
||||||||||||||||||
| InChIKey |
DBUNUXPUIDFPEV-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