General Information of the Compound
| Compound ID |
CP0418439
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[4,4,4-tris(4-methoxyphenyl)but-2-ynyl]piperidine-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H33NO5
|
||||||||||||||||||
| Molecular Weight |
499.607
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)C(C#CCN1CCCC(C1)C(O)=O)(c1ccc(OC)cc1)c1ccc(OC)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H33NO5/c1-35-27-13-7-24(8-14-27)31(25-9-15-28(36-2)16-10-25,26-11-17-29(37-3)18-12-26)19-5-21-32-20-4-6-23(22-32)30(33)34/h7-18,23H,4,6,20-22H2,1-3H3,(H,33,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTMCECKXTQOAEA-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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3