General Information of the Compound
| Compound ID |
CP0481820
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| Compound Name |
1-[4-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclopropylurea
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| Structure |
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| Formula |
C29H21ClF3N5O2S
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| Molecular Weight |
596.034
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| Canonical SMILES |
FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4sc(cc34)-c3ccc(NC(=O)NC4CC4)cc3)cc2Cl)c1
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| InChI |
InChI=1S/C29H21ClF3N5O2S/c30-23-13-20(10-11-24(23)40-21-3-1-2-17(12-21)29(31,32)33)36-26-22-14-25(41-27(22)35-15-34-26)16-4-6-18(7-5-16)37-28(39)38-19-8-9-19/h1-7,10-15,19H,8-9H2,(H,34,35,36)(H2,37,38,39)
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| InChIKey |
LWORINFAHRPALE-UHFFFAOYSA-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