General Information of the Compound
| Compound ID |
CP0406435
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-{2-[4-(6-Fluoro-benzo[d]isothiazol-3-yl)-piperidin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H26FN3O2S
|
||||||||||||||||||
| Molecular Weight |
439.556
|
||||||||||||||||||
| Canonical SMILES |
NC(=O)c1ccc2C(CCN3CCC(CC3)c3nsc4cc(F)ccc34)OCCc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H26FN3O2S/c25-18-2-4-20-22(14-18)31-27-23(20)15-5-9-28(10-6-15)11-7-21-19-3-1-17(24(26)29)13-16(19)8-12-30-21/h1-4,13-15,21H,5-12H2,(H2,26,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
QIPYUWJXXSEQGT-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D