General Information of the Compound
| Compound ID |
CP0036483
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
alkynyl ether, 31
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H29ClO5S
|
||||||||||||||||||
| Molecular Weight |
537.077
|
||||||||||||||||||
| Canonical SMILES |
CCC#CCOc1cc(COc2ccc(Cl)cc2)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H29ClO5S/c1-2-3-6-17-34-27-18-21(19-35-23-12-10-22(31)11-13-23)9-15-29(27)37-28-16-14-26(36-20-30(32)33)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,32,33)
Show/Hide
|
||||||||||||||||||
| InChIKey |
JPEYVXVKOZZIGX-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: PT00910, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma