General Information of the Compound
| Compound ID |
CP0386712
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[4-[4-(8-acetyl-4-methyl-2-oxochromen-7-yl)oxybutyl]piperazin-1-yl]benzonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H29N3O4
|
||||||||||||||||||
| Molecular Weight |
459.546
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)c1c(OCCCCN2CCN(CC2)c2ccccc2C#N)ccc2c(C)cc(=O)oc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H29N3O4/c1-19-17-25(32)34-27-22(19)9-10-24(26(27)20(2)31)33-16-6-5-11-29-12-14-30(15-13-29)23-8-4-3-7-21(23)18-28/h3-4,7-10,17H,5-6,11-16H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
NWIRGQYCKXNQHB-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A