General Information of the Compound
| Compound ID |
CP0414580
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-[5-(ethylaminomethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H30N4O5S
|
||||||||||||||||||
| Molecular Weight |
474.583
|
||||||||||||||||||
| Canonical SMILES |
CCNCc1ccc(s1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H30N4O5S/c1-4-15-9-16(8-14(3)21(15)31-13-17(29)10-25-20(30)12-28)22-26-23(32-27-22)19-7-6-18(33-19)11-24-5-2/h6-9,17,24,28-29H,4-5,10-13H2,1-3H3,(H,25,30)/t17-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WKZCEPPXTYGRLB-KRWDZBQOSA-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