General Information of the Compound
| Compound ID |
CP0544197
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| Compound Name |
[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxooctyl] 4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbodithioate
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| Structure |
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| Formula |
C45H49ClN10O7S2
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| Molecular Weight |
941.537
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| Canonical SMILES |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCN(CC2)C(=S)SCCCCCCCC(=O)Nc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)ncc1Cl
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| InChI |
InChI=1S/C45H49ClN10O7S2/c1-47-40(59)28-11-7-8-13-31(28)50-39-30(46)26-48-44(53-39)51-32-17-16-27(25-35(32)63-2)54-20-22-55(23-21-54)45(64)65-24-9-5-3-4-6-15-36(57)49-33-14-10-12-29-38(33)43(62)56(42(29)61)34-18-19-37(58)52-41(34)60/h7-8,10-14,16-17,25-26,34H,3-6,9,15,18-24H2,1-2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)
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| InChIKey |
ICEVNRKUNAGWBT-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