General Information of the Compound
| Compound ID |
CP0431427
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6-[4-(4-Benzylisoquinolin-1-yl)piperazin-1-yl]nicotinonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H23N5
|
||||||||||||||||||
| Molecular Weight |
405.505
|
||||||||||||||||||
| Canonical SMILES |
N#Cc1ccc(nc1)N1CCN(CC1)c1ncc(Cc2ccccc2)c2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H23N5/c27-17-21-10-11-25(28-18-21)30-12-14-31(15-13-30)26-24-9-5-4-8-23(24)22(19-29-26)16-20-6-2-1-3-7-20/h1-11,18-19H,12-16H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
SACCJQYKNINQME-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