General Information of the Compound
| Compound ID |
CP0443215
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-3-[2-ethyl-4-[5-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-methylpropan-1-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H36N2O3S
|
||||||||||||||||||
| Molecular Weight |
468.663
|
||||||||||||||||||
| Canonical SMILES |
CCc1sc(-c2nc(no2)-c2cc(C)c(OC[C@@H](C)CO)c(CC)c2)c2CCC(C)(C)Cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H36N2O3S/c1-7-18-12-19(11-17(4)23(18)31-15-16(3)14-30)25-28-26(32-29-25)24-20-9-10-27(5,6)13-21(20)22(8-2)33-24/h11-12,16,30H,7-10,13-15H2,1-6H3/t16-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YVWLDHVWVZWILJ-INIZCTEOSA-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