General Information of the Compound
| Compound ID |
CP0958991
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| Compound Name |
N-(3,4-dichlorophenyl)-6-(methyloxy)-7-({[4-(methylsulfonyl)-1,4-oxazepan-2-yl]methyl}oxy)quinazolin-4-amine
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| Structure |
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| Formula |
C22H24Cl2N4O5S
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| Molecular Weight |
527.43
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1CN(S(C)(=O)=O)CCCO1
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| InChI |
InChI=1S/C22H24Cl2N4O5S/c1-31-20-9-16-19(25-13-26-22(16)27-14-4-5-17(23)18(24)8-14)10-21(20)33-12-15-11-28(34(2,29)30)6-3-7-32-15/h4-5,8-10,13,15H,3,6-7,11-12H2,1-2H3,(H,25,26,27)
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| InChIKey |
USQQETNBKWVAHU-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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