General Information of the Compound
| Compound ID |
CP0481055
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H33F3N2O3
|
||||||||||||||||||
| Molecular Weight |
490.566
|
||||||||||||||||||
| Canonical SMILES |
C\C(=N/OCc1ccc(C2CCCCC2)c(c1)C(F)(F)F)c1ccc(CNCCC(O)=O)c(C)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H33F3N2O3/c1-18-14-22(9-10-23(18)16-31-13-12-26(33)34)19(2)32-35-17-20-8-11-24(21-6-4-3-5-7-21)25(15-20)27(28,29)30/h8-11,14-15,21,31H,3-7,12-13,16-17H2,1-2H3,(H,33,34)/b32-19+
Show/Hide
|
||||||||||||||||||
| InChIKey |
ONJGGOAOIKKBKX-BIZUNTBRSA-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