General Information of the Compound
| Compound ID |
CP0952523
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(6-(2-chloro-6-(trifluoromethyl)benzyloxy)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)propanoic acid hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H24Cl2F3NO4
|
||||||||||||||||||
| Molecular Weight |
506.348
|
||||||||||||||||||
| Canonical SMILES |
Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3C(F)(F)F)ccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H23ClF3NO4.ClH/c24-19-3-1-2-17(23(25,26)27)16(19)13-31-15-4-5-18-20(12-15)32-14-22(18)7-10-28(11-8-22)9-6-21(29)30;/h1-5,12H,6-11,13-14H2,(H,29,30);1H
Show/Hide
|
||||||||||||||||||
| InChIKey |
UAPXUHOOTIJCEZ-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
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5