General Information of the Compound
| Compound ID |
CP0545128
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| Compound Name |
S-[2-(3-methylpiperazin-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 |
C36H48ClN7O4S3
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| Molecular Weight |
774.479
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CC2)C(=O)SCC(=S)N2CCNC(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| InChI |
InChI=1S/C36H48ClN7O4S3/c1-22(2)48-31-18-27(26-11-14-43(15-12-26)36(45)50-21-33(49)44-16-13-38-25(6)20-44)24(5)17-30(31)41-35-39-19-28(37)34(42-35)40-29-9-7-8-10-32(29)51(46,47)23(3)4/h7-10,17-19,22-23,25-26,38H,11-16,20-21H2,1-6H3,(H2,39,40,41,42)
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| InChIKey |
CKILDEINZXKYBZ-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