General Information of the Compound
| Compound ID |
CP0853722
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Phosphoric acid mono-[(S)-2-amino-2-(4-hexyl-phenylcarbamoyl)-ethyl] ester TFA
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C17H26F3N2O7P
|
||||||||||||||||||
| Molecular Weight |
458.37
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C15H25N2O5P.C2HF3O2/c1-2-3-4-5-6-12-7-9-13(10-8-12)17-15(18)14(16)11-22-23(19,20)21;3-2(4,5)1(6)7/h7-10,14H,2-6,11,16H2,1H3,(H,17,18)(H2,19,20,21);(H,6,7)/t14-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QOKNSPYJJVCLSW-UQKRIMTDSA-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: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5