General Information of the Compound
| Compound ID |
CP0451298
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H28Cl2F3N3O3S
|
||||||||||||||||||
| Molecular Weight |
518.429
|
||||||||||||||||||
| Canonical SMILES |
Cl.CCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H27ClF3N3O3S.ClH/c1-2-31(29,30)27-11-9-26(10-12-27)19(5-7-20(23,24)8-6-19)14-25-18(28)16-4-3-15(22)13-17(16)21;/h3-4,13H,2,5-12,14H2,1H3,(H,25,28);1H
Show/Hide
|
||||||||||||||||||
| InChIKey |
WWRVXNJYDDALSK-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: PT02185, Sodium- and chloride-dependent glycine transporter 1
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2