General Information of the Compound
| Compound ID |
CP0416238
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-prop-2-ynylpiperidin-4-yl)urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H21N9O2
|
||||||||||||||||||
| Molecular Weight |
419.449
|
||||||||||||||||||
| Canonical SMILES |
Cn1cc2c(n1)nc(NC(=O)NC1CCN(CC#C)CC1)n1nc(nc21)-c1ccco1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H21N9O2/c1-3-8-28-9-6-13(7-10-28)21-20(30)24-19-23-16-14(12-27(2)25-16)18-22-17(26-29(18)19)15-5-4-11-31-15/h1,4-5,11-13H,6-10H2,2H3,(H2,21,23,24,25,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OLHZYTQXINHKKZ-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