General Information of the Compound
| Compound ID |
CP0431802
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxythiolan-2-yl]-piperidin-1-ylmethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H24ClIN6O3S
|
||||||||||||||||||
| Molecular Weight |
614.897
|
||||||||||||||||||
| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)N1CCCCC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H24ClIN6O3S/c23-22-27-18(25-10-12-5-4-6-13(24)9-12)14-19(28-22)30(11-26-14)21-16(32)15(31)17(34-21)20(33)29-7-2-1-3-8-29/h4-6,9,11,15-17,21,31-32H,1-3,7-8,10H2,(H,25,27,28)/t15-,16+,17-,21+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UIMMMRXEOXHKFQ-GRXQJBFDSA-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: PT01279, Adenosine receptor A3