General Information of the Compound
| Compound ID |
CP0924135
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| Compound Name |
(6S)-6-({[4-[(4-bromo-3-chloro-2-fluorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]oxy}methyl)-4-methylpiperazin-2-one
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| Structure |
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| Formula |
C21H20BrClFN5O3
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| Molecular Weight |
524.778
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CC(=O)N1
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| InChI |
InChI=1S/C21H20BrClFN5O3/c1-29-7-11(27-18(30)8-29)9-32-17-6-15-12(5-16(17)31-2)21(26-10-25-15)28-14-4-3-13(22)19(23)20(14)24/h3-6,10-11H,7-9H2,1-2H3,(H,27,30)(H,25,26,28)/t11-/m0/s1
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| InChIKey |
AAWZYZGJDOSLSU-NSHDSACASA-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