General Information of the Compound
| Compound ID |
CP0403889
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H41NO5S
|
||||||||||||||||||
| Molecular Weight |
515.716
|
||||||||||||||||||
| Canonical SMILES |
CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CNC(=O)CO)c(CC)c2)c2CCC(C)(C)Cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H41NO5S/c1-6-20-13-19(12-18(3)27(20)35-17-21(32)15-30-26(34)16-31)8-9-24(33)28-22-10-11-29(4,5)14-23(22)25(7-2)36-28/h12-13,21,31-32H,6-11,14-17H2,1-5H3,(H,30,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
SDXLHVQJWQGFII-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