General Information of the Compound
| Compound ID |
CP0558106
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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-(dimethylamino)but-2-en-1-one
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| Structure |
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| Formula |
C30H29ClFN5O3
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| Molecular Weight |
562.045
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| Canonical SMILES |
CN(C)C\C=C\C(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc12
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| InChI |
InChI=1S/C30H29ClFN5O3/c1-36(2)11-4-8-29(38)37-12-5-13-39-28-17-25-23(16-26(28)37)30(34-19-33-25)35-22-9-10-27(24(31)15-22)40-18-20-6-3-7-21(32)14-20/h3-4,6-10,14-17,19H,5,11-13,18H2,1-2H3,(H,33,34,35)/b8-4+
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| InChIKey |
LXKMHAORHTZYRQ-XBXARRHUSA-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