General Information of the Compound
| Compound ID |
CP0408620
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]oct-1-yl]-butyric acid
Show/Hide
|
||||||||||||||||||
| Formula |
C23H34N4O4
|
||||||||||||||||||
| Molecular Weight |
430.549
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCCC(O)=O)(CC1)CC2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H34N4O4/c1-3-14-26-18-17(19(30)27(15-4-2)21(26)31)24-20(25-18)23-11-8-22(9-12-23,10-13-23)7-5-6-16(28)29/h3-15H2,1-2H3,(H,24,25)(H,28,29)/t22-,23-
Show/Hide
|
||||||||||||||||||
| InChIKey |
BGGPFCJYYBWGTM-YHBQERECSA-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