General Information of the Compound
| Compound ID |
CP0425243
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-chlorophenyl)methyl]-3-hydroxypropanamide
Show/Hide
|
||||||||||||||||||
| Formula |
C25H29ClN2O2S2
|
||||||||||||||||||
| Molecular Weight |
489.106
|
||||||||||||||||||
| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C(CO)C(=O)NCc1ccc(Cl)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H29ClN2O2S2/c1-17-10-13-31-23(17)21(24-18(2)11-14-32-24)5-4-12-28(3)22(16-29)25(30)27-15-19-6-8-20(26)9-7-19/h5-11,13-14,22,29H,4,12,15-16H2,1-3H3,(H,27,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
HABCOXFZLVZQIL-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 | |||||||||||||||||||
| 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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3