General Information of the Compound
| Compound ID |
CP0504018
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[2-[4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H30F3N3O4S
|
||||||||||||||||||
| Molecular Weight |
525.593
|
||||||||||||||||||
| Canonical SMILES |
CN(C)c1ccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H30F3N3O4S/c1-30(2)22-9-5-19(6-10-22)7-12-24(32)29-14-3-4-15-31-16-13-20-8-11-23(17-21(20)18-31)35-36(33,34)25(26,27)28/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,29,32)/b12-7+
Show/Hide
|
||||||||||||||||||
| InChIKey |
GJWDRNPPBDVMAH-KPKJPENVSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor