General Information of the Compound
| Compound ID |
CP0429491
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-{2-[4-(6-Fluoro-1H-indol-3-yl)-piperidin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H28FN3O2
|
||||||||||||||||||
| Molecular Weight |
421.516
|
||||||||||||||||||
| Canonical SMILES |
NC(=O)c1ccc2C(CCN3CCC(CC3)c3c[nH]c4cc(F)ccc34)OCCc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H28FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-4,13-16,24,28H,5-12H2,(H2,27,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
NCCVKLHAWCZIET-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