General Information of the Compound
| Compound ID |
CP0340024
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H29ClFN5O3
|
||||||||||||||||||
| Molecular Weight |
574.056
|
||||||||||||||||||
| Canonical SMILES |
Fc1cccc(COc2ccc(Nc3ncnc4cc5OCCN(C(=O)\C=C\CN6CCCC6)c5cc34)cc2Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H29ClFN5O3/c32-25-16-23(8-9-28(25)41-19-21-5-3-6-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)40-14-13-38(27)30(39)7-4-12-37-10-1-2-11-37/h3-9,15-18,20H,1-2,10-14,19H2,(H,34,35,36)/b7-4+
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZZCPVBCYUULJEG-QPJJXVBHSA-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000277 | Calu-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 177 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|