General Information of the Compound
| Compound ID |
CP0379607
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[3-[4-[5-(5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H33N3O5S
|
||||||||||||||||||
| Molecular Weight |
499.633
|
||||||||||||||||||
| Canonical SMILES |
CCc1cc(cc(C)c1OCC(O)CNC(=O)CO)-c1noc(n1)-c1scc2CC(C)(C)CCc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H33N3O5S/c1-5-16-9-17(8-15(2)22(16)33-13-19(31)11-27-21(32)12-30)24-28-25(34-29-24)23-20-6-7-26(3,4)10-18(20)14-35-23/h8-9,14,19,30-31H,5-7,10-13H2,1-4H3,(H,27,32)
Show/Hide
|
||||||||||||||||||
| InChIKey |
VVJISDGXXLNRLA-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: PT01838, Sphingosine 1-phosphate receptor 3