General Information of the Compound
| Compound ID |
CP0520994
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| Compound Name |
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
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| Structure |
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| Formula |
C33H34ClFN6O3
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| Molecular Weight |
617.125
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| Canonical SMILES |
CN1CCN(C\C=C\C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc23)CC1
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| InChI |
InChI=1S/C33H34ClFN6O3/c1-39-12-14-40(15-13-39)10-3-7-32(42)41-11-4-16-43-31-20-28-26(19-29(31)41)33(37-22-36-28)38-25-8-9-30(27(34)18-25)44-21-23-5-2-6-24(35)17-23/h2-3,5-9,17-20,22H,4,10-16,21H2,1H3,(H,36,37,38)/b7-3+
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| InChIKey |
JZSLBYPPQDZSSP-XVNBXDOJSA-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