General Information of the Compound
| Compound ID |
CP0857268
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| Compound Name |
Methyl 4-((4-((4-(4-Cyano-2,6-dimethylphenoxy)thieno[2,3-d]-pyrimidin-2-yl)amino)piperidin-1-yl)methyl)benzoate
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| Structure |
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| Formula |
C29H29N5O3S
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| Molecular Weight |
527.65
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| Canonical SMILES |
COC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
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| InChI |
InChI=1S/C29H29N5O3S/c1-18-14-21(16-30)15-19(2)25(18)37-26-24-10-13-38-27(24)33-29(32-26)31-23-8-11-34(12-9-23)17-20-4-6-22(7-5-20)28(35)36-3/h4-7,10,13-15,23H,8-9,11-12,17H2,1-3H3,(H,31,32,33)
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| InChIKey |
SPWBTVFPPJDKLB-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: PT00005, Reverse transcriptase/RNaseH
Cell-based Assay