General Information of the Compound
| Compound ID |
CP0066302
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| Compound Name |
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
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| Structure |
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| Formula |
C29H27ClFN5O3
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| Molecular Weight |
548.018
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| Canonical SMILES |
CN(C)C\C=C\C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc12
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| InChI |
InChI=1S/C29H27ClFN5O3/c1-35(2)10-4-7-28(37)36-11-12-38-27-16-24-22(15-25(27)36)29(33-18-32-24)34-21-8-9-26(23(30)14-21)39-17-19-5-3-6-20(31)13-19/h3-9,13-16,18H,10-12,17H2,1-2H3,(H,32,33,34)/b7-4+
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| InChIKey |
KPLGROMQFNWKJK-QPJJXVBHSA-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