General Information of the Compound
| Compound ID |
CP0575150
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C53H62FN5O5S
|
||||||||||||||||||
| Molecular Weight |
900.174
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(OCCCNC(=O)CCCCCN2\C(=C/C=C/C=C/C3=[N+](CCCCS([O-])(=O)=O)c4ccccc4C3(C)C)C(C)(C)c3ccccc23)ccc1-c1nc2c(C)c(F)ccc2[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H62FN5O5S/c1-37-36-39(27-28-40(37)51-56-44-30-29-43(54)38(2)50(44)57-51)64-34-19-31-55-49(60)26-11-8-16-32-58-45-22-14-12-20-41(45)52(3,4)47(58)24-9-7-10-25-48-53(5,6)42-21-13-15-23-46(42)59(48)33-17-18-35-65(61,62)63/h7,9-10,12-15,20-25,27-30,36H,8,11,16-19,26,31-35H2,1-6H3,(H2-,55,56,57,60,61,62,63)
Show/Hide
|
||||||||||||||||||
| InChIKey |
PVBOICHXQQRFAQ-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