General Information of the Compound
| Compound ID |
CP0428531
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H34FN5O4
|
||||||||||||||||||
| Molecular Weight |
547.631
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)N2CCN(CC2)c2ccc(F)cc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H34FN5O4/c1-3-13-35-26-19-25(32-27(26)28(37)36(14-4-2)29(35)38)22-7-5-21(6-8-22)20-40-30(39)34-17-15-33(16-18-34)24-11-9-23(31)10-12-24/h5-12,19,32H,3-4,13-18,20H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
JAKXALAHCLXZAI-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b