General Information of the Compound
| Compound ID |
CP0375640
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| Compound Name |
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
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| Structure |
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| Formula |
C30H38ClF2N5O3S
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| Molecular Weight |
622.182
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CC(F)F)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| InChI |
InChI=1S/C30H38ClF2N5O3S/c1-18(2)41-26-15-22(21-10-12-38(13-11-21)17-28(32)33)20(5)14-25(26)36-30-34-16-23(31)29(37-30)35-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21,28H,10-13,17H2,1-5H3,(H2,34,35,36,37)
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| InChIKey |
XYPDSQQXLIHTAH-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