General Information of the Compound
| Compound ID |
CP0902689
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1,4:3,6-dianhydro-5-O-[4-[(4-bromo-3-chlorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]-2-deoxy-2-(4-methylpiperazin-1-yl)-L-iditol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H29BrClN5O4
|
||||||||||||||||||
| Molecular Weight |
590.906
|
||||||||||||||||||
| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1CCN(C)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H29BrClN5O4/c1-32-5-7-33(8-6-32)20-12-35-25-23(13-36-24(20)25)37-22-11-19-16(10-21(22)34-2)26(30-14-29-19)31-15-3-4-17(27)18(28)9-15/h3-4,9-11,14,20,23-25H,5-8,12-13H2,1-2H3,(H,29,30,31)/t20-,23-,24+,25+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FCDDMXMTHQYQBS-MNPDLOSFSA-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