General Information of the Compound
| Compound ID |
CP0456175
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butyl]-2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H38BF2N7O4
|
||||||||||||||||||
| Molecular Weight |
645.52
|
||||||||||||||||||
| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H38BF2N7O4/c1-6-15-41-32(45)27-31(40-33(41)46)39-30(38-27)23-10-12-24(13-11-23)47-18-26(44)37-14-8-7-9-25-28-19(2)16-21(4)42(28)34(35,36)43-22(5)17-20(3)29(25)43/h10-13,16-17H,6-9,14-15,18H2,1-5H3,(H,37,44)(H,38,39)(H,40,46)
Show/Hide
|
||||||||||||||||||
| InChIKey |
SSMBHKCARNXPJQ-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3