General Information of the Compound
| Compound ID |
CP0170396
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic
2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid
247923-29-1
289722-11-8
BDBM28799
CHEMBL278590
CTK8E7867
DTXSID10179493
GSK-9578
GSK9578
GTPL2673
GW 9578
GW-9578
GW9578
H32ABL87X4
J-015674
KYQNYMXQHLMADB-UHFFFAOYSA-N
MolPort-009-019-367
Propanoic acid, 2-((4-(2-((((2,4-difluorophenyl)amino)carbonyl)heptylamino)ethyl)phenyl)thio)-2-methyl-
RT-013144
SCHEMBL68327
UNII-H32ABL87X4
ZINC14115100
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H34F2N2O3S
|
||||||||||||||||||
| Molecular Weight |
492.632
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCN(CCc1ccc(SC(C)(C)C(O)=O)cc1)C(=O)Nc1ccc(F)cc1F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)
Show/Hide
|
||||||||||||||||||
| InChIKey |
KYQNYMXQHLMADB-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: PT01919, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Protein ID: PT03261, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Protein ID: PT03063, Peroxisome proliferator-activated receptor delta
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Protein ID: PT02973, Peroxisome proliferator-activated receptor gamma
Clinical Information about the Compound
Drug 1 ( GSK-9578 )
| Drug Name | GSK-9578 | ||
|---|---|---|---|
| Target(s) |
Peroxisome proliferator-activated receptor alpha (PPARA)
Inhibitor
|
||