General Information of the Compound
| Compound ID |
CP0554933
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| Compound Name |
(E)-4-(diethylamino)-1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]but-2-en-1-one
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| Structure |
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| Formula |
C27H29N5O2
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| Molecular Weight |
455.562
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| Canonical SMILES |
CCN(CC)C\C=C\C(=O)N1CCCOc2cc3ncnc(Nc4cccc(c4)C#C)c3cc12
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| InChI |
InChI=1S/C27H29N5O2/c1-4-20-10-7-11-21(16-20)30-27-22-17-24-25(18-23(22)28-19-29-27)34-15-9-14-32(24)26(33)12-8-13-31(5-2)6-3/h1,7-8,10-12,16-19H,5-6,9,13-15H2,2-3H3,(H,28,29,30)/b12-8+
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| InChIKey |
MBQKDIKQYFKUTK-XYOKQWHBSA-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