General Information of the Compound
| Compound ID |
CP0381326
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[2-(3,4-dimethoxyphenyl)ethyl]-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-amine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H21N7O3
|
||||||||||||||||||
| Molecular Weight |
419.445
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(CCNc2nc3nn(C)cc3c3nc(nn23)-c2ccco2)cc1OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H21N7O3/c1-27-12-14-18(25-27)24-21(28-20(14)23-19(26-28)16-5-4-10-31-16)22-9-8-13-6-7-15(29-2)17(11-13)30-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,24,25)
Show/Hide
|
||||||||||||||||||
| InChIKey |
DXMBXEZNSPKQQU-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