General Information of the Compound
| Compound ID |
CP0428538
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H22F3NO3S
|
||||||||||||||||||
| Molecular Weight |
461.505
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C1CCN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H22F3NO3S/c25-24(26,27)22-21(17-4-2-1-3-5-17)12-20(32-22)15-31-19-8-6-16(7-9-19)13-28-11-10-18(14-28)23(29)30/h1-9,12,18H,10-11,13-15H2,(H,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
BPANWCJVYBGZFM-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5