General Information of the Compound
| Compound ID |
CP0567783
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| Compound Name |
S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylideneethyl] 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-1-carbothioate
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| Structure |
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| Formula |
C37H50ClN7O5S3
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| Molecular Weight |
804.505
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CC2)C(=O)SCC(=S)N2CCN(CCO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| InChI |
InChI=1S/C37H50ClN7O5S3/c1-24(2)50-32-21-28(27-10-12-45(13-11-27)37(47)52-23-34(51)44-16-14-43(15-17-44)18-19-46)26(5)20-31(32)41-36-39-22-29(38)35(42-36)40-30-8-6-7-9-33(30)53(48,49)25(3)4/h6-9,20-22,24-25,27,46H,10-19,23H2,1-5H3,(H2,39,40,41,42)
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| InChIKey |
XTNNZRHEZXJZCQ-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