General Information of the Compound
| Compound ID |
CP0429299
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-amino-2-[2-[4-[4-[2-(1-hydroxyethyl)-1,3-oxazol-4-yl]phenyl]phenyl]ethyl]propane-1,3-diol;hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H27ClN2O4
|
||||||||||||||||||
| Molecular Weight |
418.921
|
||||||||||||||||||
| Canonical SMILES |
Cl.CC(O)c1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H26N2O4.ClH/c1-15(27)21-24-20(12-28-21)19-8-6-18(7-9-19)17-4-2-16(3-5-17)10-11-22(23,13-25)14-26;/h2-9,12,15,25-27H,10-11,13-14,23H2,1H3;1H
Show/Hide
|
||||||||||||||||||
| InChIKey |
WIQCVDROVGAIMQ-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