General Information of the Compound
| Compound ID |
CP0457866
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H17FN6O2
|
||||||||||||||||||
| Molecular Weight |
368.372
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(F)c2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H17FN6O2/c1-2-6-25-17(26)14-16(23-18(25)27)22-15(21-14)12-8-20-24(10-12)9-11-4-3-5-13(19)7-11/h3-5,7-8,10H,2,6,9H2,1H3,(H,21,22)(H,23,27)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZIRDIKJQVSWMQR-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