General Information of the Compound
| Compound ID |
CP0160244
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[3-[2-(1,3-dihydroxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H28N4O4
|
||||||||||||||||||
| Molecular Weight |
448.523
|
||||||||||||||||||
| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
GOJFPSNMWCYOTJ-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