General Information of the Compound
| Compound ID |
CP0452558
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6-{4-[4-(3-Chlorobenzyl)phthalazin-1-yl]piperazin-1-yl}nicotinonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H21ClN6
|
||||||||||||||||||
| Molecular Weight |
440.938
|
||||||||||||||||||
| Canonical SMILES |
Clc1cccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
UWCQBFHABOTGRR-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