General Information of the Compound
| Compound ID |
CP0405048
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-mercaptopyrimidine analogue, 5r
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C15H16ClN3O2S
|
||||||||||||||||||
| Molecular Weight |
337.832
|
||||||||||||||||||
| Canonical SMILES |
CCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C15H16ClN3O2S/c1-3-22-15-18-13(17-10(2)20)8-14(19-15)21-9-11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3,(H,17,18,19,20)
Show/Hide
|
||||||||||||||||||
| InChIKey |
QTQBWKGZTBCDEM-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3