General Information of the Compound
| Compound ID |
CP0363306
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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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]propanamide
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| Formula |
C51H64ClN9O11S
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| Molecular Weight |
1046.645
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| Canonical SMILES |
CC(C)Oc1cc(C2CCN(CCC(=O)NCOCCOCCOCCNc3cccc4C(=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/C51H64ClN9O11S/c1-31(2)72-42-28-36(33(5)27-40(42)57-51-54-29-37(52)47(59-51)56-38-10-6-7-12-43(38)73(67,68)32(3)4)34-15-19-60(20-16-34)21-17-44(62)55-30-71-26-25-70-24-23-69-22-18-53-39-11-8-9-35-46(39)50(66)61(49(35)65)41-13-14-45(63)58-48(41)64/h6-12,27-29,31-32,34,41,53H,13-26,30H2,1-5H3,(H,55,62)(H,58,63,64)(H2,54,56,57,59)
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| InChIKey |
SKHSURXAKVJHHV-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
Protein ID: PT01203, ALK tyrosine kinase receptor
Cell Viability or Cytotoxicity Assay