General Information of the Compound
| Compound ID |
CP0375424
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H32N8O6
|
||||||||||||||||||
| Molecular Weight |
600.636
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2ccc(OCc3ccc(cc3)[N+]([O-])=O)cc2)nn1C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H32N8O6/c1-4-14-36-28-26(29(40)37(15-5-2)30(36)41)32-27(33-28)23-17-24(34-35(23)3)31-25(39)16-19-8-12-22(13-9-19)44-18-20-6-10-21(11-7-20)38(42)43/h6-13,17H,4-5,14-16,18H2,1-3H3,(H,32,33)(H,31,34,39)
Show/Hide
|
||||||||||||||||||
| InChIKey |
DRTYPFFXHWFIAR-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
Protein ID: PT01279, Adenosine receptor A3