General Information of the Compound
| Compound ID |
CP0453737
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6-Ethyl-5-ethylsulfanylcarbonyl-4-(3-fluoro-propyl)-2-phenyl-nicotinic acid propyl ester
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H28FNO3S
|
||||||||||||||||||
| Molecular Weight |
417.546
|
||||||||||||||||||
| Canonical SMILES |
CCCOC(=O)c1c(CCCF)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H28FNO3S/c1-4-15-28-22(26)20-17(13-10-14-24)19(23(27)29-6-3)18(5-2)25-21(20)16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
JXBGFOUKACFCGJ-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3