General Information of the Compound
| Compound ID |
CP0469192
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| Compound Name |
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea
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| Structure |
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| Formula |
C28H20F4N4O3S
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| Molecular Weight |
568.552
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| Canonical SMILES |
CS(=O)(=O)c1cccc(c1)-c1cnc2[nH]cc(-c3cccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)c3)c2c1
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| InChI |
InChI=1S/C28H20F4N4O3S/c1-40(38,39)21-7-3-4-16(11-21)18-12-22-23(15-34-26(22)33-14-18)17-5-2-6-20(10-17)35-27(37)36-25-13-19(28(30,31)32)8-9-24(25)29/h2-15H,1H3,(H,33,34)(H2,35,36,37)
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| InChIKey |
PVTFULWPKJRLFF-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