General Information of the Compound
| Compound ID |
CP0469201
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H15NO2S
|
||||||||||||||||||
| Molecular Weight |
345.423
|
||||||||||||||||||
| Canonical SMILES |
O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H15NO2S/c23-20(21(24)19-11-6-12-25-19)17-14-22(13-15-7-2-1-3-8-15)18-10-5-4-9-16(17)18/h1-12,14H,13H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
QOBRGTDQFMFYEQ-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