General Information of the Compound
| Compound ID |
CP0116391
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-trifluoromethyl-phenyl)-urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H19F3N8O2
|
||||||||||||||||||
| Molecular Weight |
484.442
|
||||||||||||||||||
| Canonical SMILES |
CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
SPQHOKINAATLLJ-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