General Information of the Compound
| Compound ID |
CP0381091
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]phenyl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H23NO2S
|
||||||||||||||||||
| Molecular Weight |
401.531
|
||||||||||||||||||
| Canonical SMILES |
CCc1ccccc1-c1cccc2sc(CNc3cccc(CC(O)=O)c3)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H23NO2S/c1-2-18-8-3-4-10-21(18)22-11-6-12-24-23(22)15-20(29-24)16-26-19-9-5-7-17(13-19)14-25(27)28/h3-13,15,26H,2,14,16H2,1H3,(H,27,28)
Show/Hide
|
||||||||||||||||||
| InChIKey |
NQHKWYIATNUDKV-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: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5