General Information of the Compound
| Compound ID |
CP0857594
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-(Imidazol-4-yl)-propyl]-1-(4-methoxy-benzyl)-isothiourea dihydrobromide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C15H22Br2N4OS
|
||||||||||||||||||
| Molecular Weight |
466.243
|
||||||||||||||||||
| Canonical SMILES |
Br.Br.COc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C15H20N4OS.2BrH/c1-20-14-6-4-12(5-7-14)9-18-15(16)21-8-2-3-13-10-17-11-19-13;;/h4-7,10-11H,2-3,8-9H2,1H3,(H2,16,18)(H,17,19);2*1H
Show/Hide
|
||||||||||||||||||
| InChIKey |
XULRRBYBAIMXPI-UHFFFAOYSA-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: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor