General Information of the Compound
| Compound ID |
CP0079509
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H21N7O2
|
||||||||||||||||||
| Molecular Weight |
415.457
|
||||||||||||||||||
| Canonical SMILES |
CCCCn1cc2c(n1)nc(NC(=O)Cc1ccccc1)n1nc(nc21)-c1ccco1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H21N7O2/c1-2-3-11-28-14-16-19(26-28)25-22(23-18(30)13-15-8-5-4-6-9-15)29-21(16)24-20(27-29)17-10-7-12-31-17/h4-10,12,14H,2-3,11,13H2,1H3,(H,23,25,26,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
PKFRXUCKLQZSPD-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