General Information of the Compound
| Compound ID |
CP0466450
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-benzylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C33H34FN7O2S2
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| Molecular Weight |
643.814
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCSC(=S)N3CCN(Cc4ccccc4)CC3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C33H34FN7O2S2/c1-2-30(42)36-26-9-6-10-27(21-26)37-31-29(34)22-35-32(39-31)38-25-11-13-28(14-12-25)43-19-20-45-33(44)41-17-15-40(16-18-41)23-24-7-4-3-5-8-24/h2-14,21-22H,1,15-20,23H2,(H,36,42)(H2,35,37,38,39)
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| InChIKey |
CXFCEYWZCKRCDZ-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