General Information of the Compound
| Compound ID |
CP0405788
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[[(Z)-[(4-hexadecoxy-3-methoxyphenyl)-piperidin-1-ylmethylidene]amino]sulfamoyl]benzene-1,3-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H55N3O8S
|
||||||||||||||||||
| Molecular Weight |
701.927
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\N1CCCCC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H55N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-33-21-20-29(28-34(33)47-2)35(40-22-17-16-18-23-40)38-39-49(45,46)32-26-30(36(41)42)25-31(27-32)37(43)44/h20-21,25-28,39H,3-19,22-24H2,1-2H3,(H,41,42)(H,43,44)/b38-35-
Show/Hide
|
||||||||||||||||||
| InChIKey |
XTQZNJYCPDZDNA-DIGXQUICSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3