General Information of the Compound
| Compound ID |
CP0437398
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[6-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]hexylamino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C48H59F6N5O7
|
||||||||||||||||||
| Molecular Weight |
932.016
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c(C)c2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C44H57N5O3.2C2HF3O2/c1-34-30-37(17-9-8-16-36-20-22-39(23-21-36)47(3)4)31-35(2)49(34)28-13-6-5-10-24-45-41-42(44(51)43(41)50)46-25-15-29-52-40-19-14-18-38(32-40)33-48-26-11-7-12-27-48;2*3-2(4,5)1(6)7/h8-9,14,16-23,30-32H,5-7,10-13,15,24-29,33H2,1-4H3,(H-,45,46,50,51);2*(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
HENFBUOGIDOUJJ-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