General Information of the Compound
| Compound ID |
CP0479874
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9181253, 118
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C16H22ClN5O2
|
||||||||||||||||||
| Molecular Weight |
351.838
|
||||||||||||||||||
| Canonical SMILES |
CCC(CC)Nc1nc(Cl)nc2n(cnc12)[C@]12C[C@H]1[C@@H](O)[C@@H](O)C2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C16H22ClN5O2/c1-3-8(4-2)19-13-11-14(21-15(17)20-13)22(7-18-11)16-5-9(16)12(24)10(23)6-16/h7-10,12,23-24H,3-6H2,1-2H3,(H,19,20,21)/t9-,10-,12+,16-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AYMVFKSATLYCPH-XQDRIVNHSA-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