General Information of the Compound
| Compound ID |
CP0434147
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(benzylamino)-4-(furan-2-yl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H16N4O2S
|
||||||||||||||||||
| Molecular Weight |
376.441
|
||||||||||||||||||
| Canonical SMILES |
OCCSc1nc(NCc2ccccc2)c(C#N)c(-c2ccco2)c1C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H16N4O2S/c21-11-15-18(17-7-4-9-26-17)16(12-22)20(27-10-8-25)24-19(15)23-13-14-5-2-1-3-6-14/h1-7,9,25H,8,10,13H2,(H,23,24)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YNJGOECAICQSFB-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