General Information of the Compound
| Compound ID |
CP0452013
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H14BrF2NOS2
|
||||||||||||||||||
| Molecular Weight |
442.35
|
||||||||||||||||||
| Canonical SMILES |
Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CBr)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H14BrF2NOS2/c19-10-17(23)22-8-7-14-15-9-12(21)3-6-16(15)25-18(14)24-13-4-1-11(20)2-5-13/h1-6,9H,7-8,10H2,(H,22,23)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YYDDDHFJIVHFDU-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: PT01843, Melatonin receptor type 1A
Protein ID: PT02174, Melatonin receptor type 1B