General Information of the Compound
| Compound ID |
CP0957482
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(4-bromo-3-chlorophenyl)-7-{[(3a'S,4R,6'S,6a'R)-2,2-dimethyltetrahydrospiro[1,3-dioxolane-4,3'-furo [3,2-b]iuran]-6'-yl]oxy}-6-(methyloxy)quinazolin-4-amine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H23BrClN3O6
|
||||||||||||||||||
| Molecular Weight |
576.831
|
||||||||||||||||||
| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1OC1=CO[C@H]2[C@H]1OC[C@@]21COC(C)(C)O1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H23BrClN3O6/c1-24(2)34-11-25(36-24)10-33-21-20(9-32-22(21)25)35-19-8-17-14(7-18(19)31-3)23(29-12-28-17)30-13-4-5-15(26)16(27)6-13/h4-9,12,21-22H,10-11H2,1-3H3,(H,28,29,30)/t21-,22-,25+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZFLUWPGMYIIBJD-WRALFONMSA-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: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT00864, Vascular endothelial growth factor receptor 2