General Information of the Compound
| Compound ID |
CP0486641
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide
Show/Hide
|
||||||||||||||||||
| Formula |
C31H30ClN7O3
|
||||||||||||||||||
| Molecular Weight |
584.08
|
||||||||||||||||||
| Canonical SMILES |
CN(C)CCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H30ClN7O3/c1-4-28(40)38-25-15-20(8-10-27(25)41-14-13-39(2)3)23-17-34-30-29(23)31(36-19-35-30)37-21-9-11-26(24(32)16-21)42-18-22-7-5-6-12-33-22/h4-12,15-17,19H,1,13-14,18H2,2-3H3,(H,38,40)(H2,34,35,36,37)
Show/Hide
|
||||||||||||||||||
| InChIKey |
FFMBLUIQUJAMEE-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 | |||||||||||||||||||
| 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-based Assay
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2