General Information of the Compound
| Compound ID |
CP0168495
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| Compound Name |
ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
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| Structure |
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| Formula |
C22H18N4O3S
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| Molecular Weight |
418.478
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| Canonical SMILES |
CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(cc3)C#N)n2)cc1
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| InChI |
InChI=1S/C22H18N4O3S/c1-2-29-21(28)17-7-9-18(10-8-17)25-20-11-12-24-22(26-20)30-14-19(27)16-5-3-15(13-23)4-6-16/h3-12H,2,14H2,1H3,(H,24,25,26)
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| InChIKey |
DLNAZINCLYSSMT-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