General Information of the Compound
| Compound ID |
CP0410679
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-cyclopropylphenyl]methylamino]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H35F3N2O3
|
||||||||||||||||||
| Molecular Weight |
516.604
|
||||||||||||||||||
| Canonical SMILES |
C\C(=N/OCc1ccc(C2CCCCC2)c(c1)C(F)(F)F)c1ccc(CNCCC(O)=O)c(c1)C1CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H35F3N2O3/c1-19(23-10-11-24(17-33-14-13-28(35)36)26(16-23)22-8-9-22)34-37-18-20-7-12-25(21-5-3-2-4-6-21)27(15-20)29(30,31)32/h7,10-12,15-16,21-22,33H,2-6,8-9,13-14,17-18H2,1H3,(H,35,36)/b34-19+
Show/Hide
|
||||||||||||||||||
| InChIKey |
AMTXHXVQBKEMOV-ALQBTCKLSA-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