General Information of the Compound
| Compound ID |
CP0569693
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| Compound Name |
S-[2-sulfanylidene-2-(3,4,5-trimethylpiperazin-1-yl)ethyl] 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 |
C38H52ClN7O4S3
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| Molecular Weight |
802.533
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CC2)C(=O)SCC(=S)N2CC(C)N(C)C(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| InChI |
InChI=1S/C38H52ClN7O4S3/c1-23(2)50-33-18-29(28-13-15-45(16-14-28)38(47)52-22-35(51)46-20-26(6)44(8)27(7)21-46)25(5)17-32(33)42-37-40-19-30(39)36(43-37)41-31-11-9-10-12-34(31)53(48,49)24(3)4/h9-12,17-19,23-24,26-28H,13-16,20-22H2,1-8H3,(H2,40,41,42,43)
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| InChIKey |
VNNHBIRWWAPAMN-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