General Information of the Compound
| Compound ID |
CP0538822
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H27FN6O
|
||||||||||||||||||
| Molecular Weight |
458.541
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(N)nc3)cc2F)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H27FN6O/c1-18-3-5-21(13-20(18)6-4-19-15-29-26(28)30-16-19)25(34)31-23-8-7-22(24(27)14-23)17-33-11-9-32(2)10-12-33/h3,5,7-8,13-16H,9-12,17H2,1-2H3,(H,31,34)(H2,28,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
BSUHJJRBENWUNR-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: PT00888, Mast/stem cell growth factor receptor Kit
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000122 | GIST-T1 | Homo sapiens (Human) | 3 |
| 1 |
GI50 = 31 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| 2 |
GI50 = 904 nM
|
TI
LI
LO
TS
|
|
| 3 |
GI50 = 1362 nM
|
TI
LI
LO
TS
|
|