General Information of the Compound
| Compound ID |
CP0397039
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piperazin-1-yl]-1Himidazo[4,5-d]pyridazine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H20F3N7
|
||||||||||||||||||
| Molecular Weight |
439.445
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2[nH]cnc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H20F3N7/c23-22(24,25)16-6-7-18(26-13-16)31-8-10-32(11-9-31)21-20-19(27-14-28-20)17(29-30-21)12-15-4-2-1-3-5-15/h1-7,13-14H,8-12H2,(H,27,28)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XPUXVKSBEIUMDI-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: PT02397, Protein smoothened
Protein ID: PT04361, Protein smoothened