General Information of the Compound
| Compound ID |
CP0241906
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-(4-(4-(1-benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one
Show/Hide
|
||||||||||||||||||
| Synonyms |
Brexpiprazole
OPC-34712
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H27N3O2S
|
||||||||||||||||||
| Molecular Weight |
433.577
|
||||||||||||||||||
| Canonical SMILES |
O=c1ccc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZKIAIYBUSXZPLP-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
913611-97-9
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| DrugBank 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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Protein ID: PT01005, D(2) dopamine receptor
Clinical Information about the Compound