General Information of the Compound
| Compound ID |
CP0452426
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H23N7O2
|
||||||||||||||||||
| Molecular Weight |
489.539
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H23N7O2/c1-37-22-14-12-20(13-15-22)24-29-26-23-18-34(17-16-19-8-4-2-5-9-19)32-25(23)30-28(35(26)33-24)31-27(36)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,30,31,32,36)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XCYYIXALRSAHCM-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