General Information of the Compound
| Compound ID |
CP0417388
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[7-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]heptyl]benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H42F3N7O6S
|
||||||||||||||||||
| Molecular Weight |
829.902
|
||||||||||||||||||
| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H42F3N7O6S/c43-42(44,45)28-13-9-12-27(20-28)30-31(33(54)24-10-5-4-6-11-24)37(46)59-36(30)25-14-16-26(17-15-25)40(57)48-19-8-3-1-2-7-18-47-38-32-39(50-22-49-38)52(23-51-32)41-35(56)34(55)29(21-53)58-41/h4-6,9-17,20,22-23,29,34-35,41,53,55-56H,1-3,7-8,18-19,21,46H2,(H,48,57)(H,47,49,50)/t29-,34-,35-,41-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RDGGIYYOAIQPFG-VVTIBKNXSA-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