General Information of the Compound
| Compound ID |
CP0329988
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H31ClFN5O3
|
||||||||||||||||||
| Molecular Weight |
576.072
|
||||||||||||||||||
| Canonical SMILES |
CCN(CC)C\C=C\C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H31ClFN5O3/c1-3-37(4-2)12-6-9-30(39)38-13-14-40-29-18-26-24(17-27(29)38)31(35-20-34-26)36-23-10-11-28(25(32)16-23)41-19-21-7-5-8-22(33)15-21/h5-11,15-18,20H,3-4,12-14,19H2,1-2H3,(H,34,35,36)/b9-6+
Show/Hide
|
||||||||||||||||||
| InChIKey |
BTVYACKHYXUQPH-RMKNXTFCSA-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 | |
| CL000157 | NCI-H1975 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1490 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000277 | Calu-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 275 nM
|
TI
LI
LO
TS
|
|