General Information of the Compound
| Compound ID |
CP0562111
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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-(2-methylpiperidin-1-yl)but-2-en-1-one
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| Structure |
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| Formula |
C33H33ClFN5O3
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| Molecular Weight |
602.11
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| Canonical SMILES |
CC1CCCCN1C\C=C\C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc12
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| InChI |
InChI=1S/C33H33ClFN5O3/c1-22-6-2-3-12-39(22)13-5-9-32(41)40-14-15-42-31-19-28-26(18-29(31)40)33(37-21-36-28)38-25-10-11-30(27(34)17-25)43-20-23-7-4-8-24(35)16-23/h4-5,7-11,16-19,21-22H,2-3,6,12-15,20H2,1H3,(H,36,37,38)/b9-5+
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| InChIKey |
WZZFUXVTYMYBAM-WEVVVXLNSA-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