General Information of the Compound
| Compound ID |
CP0155297
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| Compound Name |
[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
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| Structure |
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| Formula |
C25H31FN6O3S
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| Molecular Weight |
514.627
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| Canonical SMILES |
CN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(C)(=O)=O)ncc1F
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| InChI |
InChI=1S/C25H31FN6O3S/c1-17-5-6-18(16-33)13-22(17)31(3)24-20(26)15-27-25(29-24)28-19-7-8-21(23(14-19)36(4,34)35)32-11-9-30(2)10-12-32/h5-8,13-15,33H,9-12,16H2,1-4H3,(H,27,28,29)
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| InChIKey |
XHLWSDNRXILCDY-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