General Information of the Compound
| Compound ID |
CP0396852
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H24F3N4O5P
|
||||||||||||||||||
| Molecular Weight |
500.414
|
||||||||||||||||||
| Canonical SMILES |
NC(CO)(CCc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(F)(F)F)nn1)COP(O)(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H24F3N4O5P/c22-21(23,24)18-7-3-16(4-8-18)11-28-12-19(26-27-28)17-5-1-15(2-6-17)9-10-20(25,13-29)14-33-34(30,31)32/h1-8,12,29H,9-11,13-14,25H2,(H2,30,31,32)
Show/Hide
|
||||||||||||||||||
| InChIKey |
CYEXLTVRVPIQSX-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