General Information of the Compound
| Compound ID |
CP0047370
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(3-Chloro-phenyl)-3-[2-furan-2-yl-8-(3-phenyl-propyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H21ClN8O2
|
||||||||||||||||||
| Molecular Weight |
512.961
|
||||||||||||||||||
| Canonical SMILES |
Clc1cccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(nn23)-c2ccco2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H21ClN8O2/c27-18-10-4-11-19(15-18)28-26(36)31-25-30-22-20(24-29-23(33-35(24)25)21-12-6-14-37-21)16-34(32-22)13-5-9-17-7-2-1-3-8-17/h1-4,6-8,10-12,14-16H,5,9,13H2,(H2,28,30,31,32,36)
Show/Hide
|
||||||||||||||||||
| InChIKey |
NVIPLOWTLXCBSA-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