General Information of the Compound
| Compound ID |
CP0448164
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H23Cl2N9O3S
|
||||||||||||||||||
| Molecular Weight |
612.503
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H23Cl2N9O3S/c1-29-24(40)26-8-14(26)19(20(38)21(26)39)36-11-31-18-22(30-9-12-3-2-4-13(27)7-12)32-25(33-23(18)36)37-10-15(34-35-37)16-5-6-17(28)41-16/h2-7,10-11,14,19-21,38-39H,8-9H2,1H3,(H,29,40)(H,30,32,33)/t14-,19-,20+,21+,26+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IHVZARQKYHUKTE-MRCYCITQSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3