General Information of the Compound
| Compound ID |
CP0544943
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| Compound Name |
S-[2-(dimethylamino)-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 |
C33H43ClN6O4S3
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| Molecular Weight |
719.399
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CC2)C(=O)SCC(=S)N(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| InChI |
InChI=1S/C33H43ClN6O4S3/c1-20(2)44-28-17-24(23-12-14-40(15-13-23)33(41)46-19-30(45)39(6)7)22(5)16-27(28)37-32-35-18-25(34)31(38-32)36-26-10-8-9-11-29(26)47(42,43)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H2,35,36,37,38)
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| InChIKey |
YHSKEKHPIDAJAY-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