General Information of the Compound
| Compound ID |
CP0454291
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-Amino-5-(4-octyl-phenyl)-pentane-1-sulfonic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C19H33NO3S
|
||||||||||||||||||
| Molecular Weight |
355.544
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCc1ccc(CCC(N)CCS(O)(=O)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C19H33NO3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H,21,22,23)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ATISRFOLHJLTMH-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: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4