General Information of the Compound
| Compound ID |
CP0445459
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| Compound Name |
N-(3-chloro-2,4-difluorophenyl)-7-{[(3S,8aS)- hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3- ylmethyl]oxy}-6-(methyloxy)quinazolin-4- amine
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| Structure |
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| Formula |
C23H23ClF2N4O3
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| Molecular Weight |
476.911
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| Canonical SMILES |
COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1
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| InChI |
InChI=1S/C23H23ClF2N4O3/c1-31-19-7-15-18(8-20(19)33-11-14-9-30-6-2-3-13(30)10-32-14)27-12-28-23(15)29-17-5-4-16(25)21(24)22(17)26/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H,27,28,29)/t13-,14-/m0/s1
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| InChIKey |
AFHNMWQBLLGGSP-KBPBESRZSA-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: PT01142, Vascular endothelial growth factor receptor 1
Protein ID: PT00864, Vascular endothelial growth factor receptor 2