General Information of the Compound
| Compound ID |
CP0561734
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| Compound Name |
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide
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| Formula |
C54H68ClN9O13S
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| Molecular Weight |
1118.708
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CCC(=O)NCCOCCOCCOCCNC(=O)COc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| InChI |
InChI=1S/C54H68ClN9O13S/c1-33(2)77-44-30-38(35(5)29-41(44)60-54-58-31-39(55)50(62-54)59-40-10-6-7-12-45(40)78(71,72)34(3)4)36-15-20-63(21-16-36)22-17-46(65)56-18-23-73-25-27-75-28-26-74-24-19-57-48(67)32-76-43-11-8-9-37-49(43)53(70)64(52(37)69)42-13-14-47(66)61-51(42)68/h6-12,29-31,33-34,36,42H,13-28,32H2,1-5H3,(H,56,65)(H,57,67)(H,61,66,68)(H2,58,59,60,62)
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| InChIKey |
HSAJEOKOQMBEGM-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