General Information of the Compound
| Compound ID |
CP0388255
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-[(E)-2-[1-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]-2,6-dimethylpyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2,2,2-trifluoroacetate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H42F4N4O3
|
||||||||||||||||||
| Molecular Weight |
714.804
|
||||||||||||||||||
| Canonical SMILES |
[O-]C(=O)C(F)(F)F.Cc1cc(OCCC[n+]2c(C)cc(\C=C\c3cc4CCCN5CCCc(c3)c45)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H42FN4O.C2HF3O2/c1-25-20-33(12-13-34(25)39-41-36-15-14-35(40)28(4)37(36)42-39)45-19-7-18-44-26(2)21-29(22-27(44)3)10-11-30-23-31-8-5-16-43-17-6-9-32(24-30)38(31)43;3-2(4,5)1(6)7/h10-15,20-24H,5-9,16-19H2,1-4H3,(H,41,42);(H,6,7)/q+1;/p-1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WLGCTSWLKCEWHS-UHFFFAOYSA-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: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor