General Information of the Compound
| Compound ID |
CP0546978
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| Compound Name |
2-[[5-chloro-2-[4-[4-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
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| Structure |
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| Formula |
C44H50ClN11O9
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| Molecular Weight |
912.405
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| Canonical SMILES |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCN(CCOCCOCCNC(=O)CNc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)ncc1Cl
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| InChI |
InChI=1S/C44H50ClN11O9/c1-46-40(59)28-6-3-4-8-31(28)50-39-30(45)25-49-44(53-39)51-32-11-10-27(24-35(32)63-2)55-17-15-54(16-18-55)19-21-65-23-22-64-20-14-47-37(58)26-48-33-9-5-7-29-38(33)43(62)56(42(29)61)34-12-13-36(57)52-41(34)60/h3-11,24-25,34,48H,12-23,26H2,1-2H3,(H,46,59)(H,47,58)(H,52,57,60)(H2,49,50,51,53)
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| InChIKey |
HOBGSLHYZGBMER-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