General Information of the Compound
| Compound ID |
CP0495632
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(3-chloro-phenyl)-3-(1-oxo-2-phenyl-1H-3,3a,5,9b-tetraaza-cyclopenta[a]naphthalen-4-yl)-urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H15ClN6O2
|
||||||||||||||||||
| Molecular Weight |
430.855
|
||||||||||||||||||
| Canonical SMILES |
Clc1cccc(NC(=O)Nc2nc3ccccc3n3n2nc(-c2ccccc2)c3=O)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H15ClN6O2/c23-15-9-6-10-16(13-15)24-22(31)26-21-25-17-11-4-5-12-18(17)28-20(30)19(27-29(21)28)14-7-2-1-3-8-14/h1-13H,(H2,24,25,26,31)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YKKWZIMOHYFXIC-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: PT01279, Adenosine receptor A3