General Information of the Compound
| Compound ID |
CP0385152
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H35F3N2O3
|
||||||||||||||||||
| Molecular Weight |
504.593
|
||||||||||||||||||
| Canonical SMILES |
CCc1cc(ccc1CNCCC(O)=O)C(\C)=N\OCc1ccc(C2CCCCC2)c(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H35F3N2O3/c1-3-21-16-23(10-11-24(21)17-32-14-13-27(34)35)19(2)33-36-18-20-9-12-25(22-7-5-4-6-8-22)26(15-20)28(29,30)31/h9-12,15-16,22,32H,3-8,13-14,17-18H2,1-2H3,(H,34,35)/b33-19+
Show/Hide
|
||||||||||||||||||
| InChIKey |
WKUPACYIFYSYLA-HNSNBQBZSA-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