General Information of the Compound
| Compound ID |
CP0429957
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(5-Bromo-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylthiourea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H18BrFN2OS
|
||||||||||||||||||
| Molecular Weight |
445.357
|
||||||||||||||||||
| Canonical SMILES |
Oc1c(Br)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H18BrFN2OS/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27)
Show/Hide
|
||||||||||||||||||
| InChIKey |
PGLLJXXZDBFPCN-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 730 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|