General Information of the Compound
| Compound ID |
CP0112625
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| Compound Name |
6-[2-[3-(diethylsulfamoylamino)-2,6-difluoroanilino]pyridin-3-yl]-7H-purine
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| Structure |
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| Formula |
C20H20F2N8O2S
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| Molecular Weight |
474.497
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| Canonical SMILES |
CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
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| InChI |
InChI=1S/C20H20F2N8O2S/c1-3-30(4-2)33(31,32)29-14-8-7-13(21)17(15(14)22)28-19-12(6-5-9-23-19)16-18-20(26-10-24-16)27-11-25-18/h5-11,29H,3-4H2,1-2H3,(H,23,28)(H,24,25,26,27)
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| InChIKey |
QKCAIQUAPOMAIJ-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: PT01381, Serine/threonine-protein kinase B-raf