General Information of the Compound
| Compound ID |
CP0389166
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[5-amino-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H36F3N7O5S
|
||||||||||||||||||
| Molecular Weight |
711.767
|
||||||||||||||||||
| Canonical SMILES |
Nc1cc(c(s1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cccc(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H36F3N7O5S/c35-34(36,37)22-7-5-6-21(14-22)23-15-25(38)50-29(23)19-8-10-20(11-9-19)32(48)40-13-4-2-1-3-12-39-30-26-31(42-17-41-30)44(18-43-26)33-28(47)27(46)24(16-45)49-33/h5-11,14-15,17-18,24,27-28,33,45-47H,1-4,12-13,16,38H2,(H,40,48)(H,39,41,42)/t24-,27-,28-,33-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LYERBOIYNGNNDJ-PAGZJXIJSA-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