General Information of the Compound
| Compound ID |
CP0414584
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(2S)-3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H36N4O5
|
||||||||||||||||||
| Molecular Weight |
496.608
|
||||||||||||||||||
| Canonical SMILES |
CCc1cc(ccc1CN(C)C)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H36N4O5/c1-6-18-11-20(8-9-21(18)14-31(4)5)27-29-26(30-36-27)22-10-17(3)25(19(7-2)12-22)35-16-23(33)13-28-24(34)15-32/h8-12,23,32-33H,6-7,13-16H2,1-5H3,(H,28,34)/t23-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SPDPNVFRHLDVDI-QHCPKHFHSA-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