General Information of the Compound
| Compound ID |
CP0433493
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| Compound Name |
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
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| Structure |
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| Formula |
C31H43N5O3S
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| Molecular Weight |
565.784
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| Canonical SMILES |
CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
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| InChI |
InChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35)
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| InChIKey |
XQCYJMDRMXBJIP-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: PT01203, ALK tyrosine kinase receptor
Protein ID: PT01101, Insulin receptor