General Information of the Compound
| Compound ID |
CP0084726
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(4-octylphenethyl)-2-aminopropane-1,3-diol
Show/Hide
|
||||||||||||||||||
| Synonyms |
2-Amino-2-(4-octylphenethyl)propane-1,3-diol
Fingolimod
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C19H33NO2
|
||||||||||||||||||
| Molecular Weight |
307.478
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
KKGQTZUTZRNORY-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
162359-55-9
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| DrugBank 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: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5
Protein ID: PT03114, Sphingosine-1-phosphate lyase 1
Clinical Information about the Compound
Drug 1 ( Fingolimod )
| Drug Name | Fingolimod | ||
|---|---|---|---|
| Company | Novartis | ||
| Indication | |||
| Target(s) |
Sphingosine-1-phosphate receptor 1 (S1PR1)
Modulator
|
||