General Information of the Compound
| Compound ID |
CP0421166
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| Compound Name |
1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
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| Structure |
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| Formula |
C29H22F4N4O3S
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| Molecular Weight |
582.579
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| Canonical SMILES |
CCS(=O)(=O)c1ccc(cc1)-c1cnc2[nH]cc(-c3cccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)c3)c2c1
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| InChI |
InChI=1S/C29H22F4N4O3S/c1-2-41(39,40)22-9-6-17(7-10-22)19-13-23-24(16-35-27(23)34-15-19)18-4-3-5-21(12-18)36-28(38)37-26-14-20(29(31,32)33)8-11-25(26)30/h3-16H,2H2,1H3,(H,34,35)(H2,36,37,38)
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| InChIKey |
GWTAOAWWDHYJKW-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: PT00954, Receptor-interacting serine/threonine-protein kinase 1