General Information of the Compound
| Compound ID |
CP0435279
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| Compound Name |
ethyl 3-[[benzyl(methyl)amino]methyl]-2-[4-[[1-[2-[2-[2-[2-[2-[4-[[[4-[3-[[benzyl(methyl)amino]methyl]-8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]phenyl]carbamoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoylamino]phenyl]-8-[(2,6-difluorophenyl)methyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
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| Structure |
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| Formula |
C80H84F4N18O12
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| Molecular Weight |
1565.658
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| Canonical SMILES |
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)NCc2cn(CCOCCOCCOCCOCCn3cc(CNC(=O)Nc4ccc(cc4)-c4nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n5c4CN(C)Cc4ccccc4)nn3)nn2)cc1
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| InChI |
InChI=1S/C80H84F4N18O12/c1-5-113-75(105)63-49-97(47-61-65(81)19-13-20-66(61)82)79-89-71(69(101(79)73(63)103)51-95(3)43-53-15-9-7-10-16-53)55-23-27-57(28-24-55)87-77(107)85-41-59-45-99(93-91-59)31-33-109-35-37-111-39-40-112-38-36-110-34-32-100-46-60(92-94-100)42-86-78(108)88-58-29-25-56(26-30-58)72-70(52-96(4)44-54-17-11-8-12-18-54)102-74(104)64(76(106)114-6-2)50-98(80(102)90-72)48-62-67(83)21-14-22-68(62)84/h7-30,45-46,49-50H,5-6,31-44,47-48,51-52H2,1-4H3,(H2,85,87,107)(H2,86,88,108)
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| InChIKey |
VPSKWCLVNXGEFS-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