General Information of the Compound
| Compound ID |
CP0525985
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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-(4-methylpiperazin-1-yl)but-2-en-1-one
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| Structure |
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| Formula |
C32H32ClFN6O3
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| Molecular Weight |
603.098
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| Canonical SMILES |
CN1CCN(C\C=C\C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc23)CC1
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| InChI |
InChI=1S/C32H32ClFN6O3/c1-38-10-12-39(13-11-38)9-3-6-31(41)40-14-15-42-30-19-27-25(18-28(30)40)32(36-21-35-27)37-24-7-8-29(26(33)17-24)43-20-22-4-2-5-23(34)16-22/h2-8,16-19,21H,9-15,20H2,1H3,(H,35,36,37)/b6-3+
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| InChIKey |
HAZSHDZWYBFNQU-ZZXKWVIFSA-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
Protein ID: PT00922, Epidermal growth factor receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000157 | NCI-H1975 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2310 nM
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| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 18 nM
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