General Information of the Compound
| Compound ID |
CP0383015
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl 3-[(6-amino-3,5-dicyano-4-pyridin-3-ylpyridin-2-yl)sulfanylmethyl]benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H15N5O2S
|
||||||||||||||||||
| Molecular Weight |
401.451
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H15N5O2S/c1-28-21(27)14-5-2-4-13(8-14)12-29-20-17(10-23)18(15-6-3-7-25-11-15)16(9-22)19(24)26-20/h2-8,11H,12H2,1H3,(H2,24,26)
Show/Hide
|
||||||||||||||||||
| InChIKey |
GHVFGCICMKNGRJ-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