General Information of the Compound
| Compound ID |
CP0476791
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| Compound Name |
1-[4-[3-[[4-[3-(hydroxymethyl)anilino]-5-methylpyrimidin-2-yl]amino]-5-methylsulfonylphenyl]piperazin-1-yl]ethanone
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| Structure |
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| Formula |
C25H30N6O4S
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| Molecular Weight |
510.62
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| Canonical SMILES |
CC(=O)N1CCN(CC1)c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
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| InChI |
InChI=1S/C25H30N6O4S/c1-17-15-26-25(29-24(17)27-20-6-4-5-19(11-20)16-32)28-21-12-22(14-23(13-21)36(3,34)35)31-9-7-30(8-10-31)18(2)33/h4-6,11-15,32H,7-10,16H2,1-3H3,(H2,26,27,28,29)
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| InChIKey |
INHCSDACMQCJCJ-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