General Information of the Compound
| Compound ID |
CP0473016
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(2R,5S)-5-(4-benzylphenyl)-1,4-dioxan-2-yl]methyl-trimethylazanium;iodide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H28INO2
|
||||||||||||||||||
| Molecular Weight |
453.364
|
||||||||||||||||||
| Canonical SMILES |
[I-].C[N+](C)(C)C[C@@H]1CO[C@H](CO1)c1ccc(Cc2ccccc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H28NO2.HI/c1-22(2,3)14-20-15-24-21(16-23-20)19-11-9-18(10-12-19)13-17-7-5-4-6-8-17;/h4-12,20-21H,13-16H2,1-3H3;1H/q+1;/p-1/t20-,21-;/m1./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BPZCQQKODJNKRW-MUCZFFFMSA-M
|
||||||||||||||||||
| 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: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5