General Information of the Compound
| Compound ID |
CP0467074
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| Compound Name |
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
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| Structure |
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| Formula |
C31H31ClFN5O3
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| Molecular Weight |
576.072
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| Canonical SMILES |
CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCCC1
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| InChI |
InChI=1S/C31H31ClFN5O3/c1-2-40-29-18-26-24(17-27(29)37-30(39)9-6-14-38-12-3-4-13-38)31(35-20-34-26)36-23-10-11-28(25(32)16-23)41-19-21-7-5-8-22(33)15-21/h5-11,15-18,20H,2-4,12-14,19H2,1H3,(H,37,39)(H,34,35,36)/b9-6+
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| InChIKey |
ASXBFKMZPZRWDW-RMKNXTFCSA-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
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT01159, Receptor tyrosine-protein kinase erbB-4
Protein ID: PT00892, Tyrosine-protein kinase JAK3