General Information of the Compound
| Compound ID |
CP0514676
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| Compound Name |
(E)-1-[4-(3-ethynylanilino)-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 |
C28H30N6O2
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| Molecular Weight |
482.588
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| Canonical SMILES |
CN1CCN(C\C=C\C(=O)N2CCCOc3cc4ncnc(Nc5cccc(c5)C#C)c4cc23)CC1
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| InChI |
InChI=1S/C28H30N6O2/c1-3-21-7-4-8-22(17-21)31-28-23-18-25-26(19-24(23)29-20-30-28)36-16-6-11-34(25)27(35)9-5-10-33-14-12-32(2)13-15-33/h1,4-5,7-9,17-20H,6,10-16H2,2H3,(H,29,30,31)/b9-5+
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| InChIKey |
NNLOVRHHRCJSEE-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