General Information of the Compound
| Compound ID |
CP0491323
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-[2-[2-(4-bromophenyl)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H36BrN7O4
|
||||||||||||||||||
| Molecular Weight |
686.611
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(Br)cc3)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H36BrN7O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XINQUHWFRVILKN-KCIBBDPESA-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