General Information of the Compound
| Compound ID |
CP0436339
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H50N8O5S2
|
||||||||||||||||||
| Molecular Weight |
811.047
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KGGRLFLXKXSBIC-MPBXGEDSSA-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