General Information of the Compound
| Compound ID |
CP0434499
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
11-benzyl-13-cyclopentyl-7-ethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H27N5O
|
||||||||||||||||||
| Molecular Weight |
449.558
|
||||||||||||||||||
| Canonical SMILES |
CCc1nc2c(c(nn(Cc3ccccc3)c2=O)C2CCCC2)c2cc(nn12)-c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H27N5O/c1-2-24-29-27-25(23-17-22(30-33(23)24)20-13-7-4-8-14-20)26(21-15-9-10-16-21)31-32(28(27)34)18-19-11-5-3-6-12-19/h3-8,11-14,17,21H,2,9-10,15-16,18H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
GJLCUFJWXOCCCT-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