General Information of the Compound
| Compound ID |
CP0530448
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| Compound Name |
ethyl 3-[[benzyl(methyl)amino]methyl]-2-[4-[[1-[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]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 |
C76H76F4N18O10
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| Molecular Weight |
1477.552
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| Canonical SMILES |
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)NCc2cn(CCOCCOCCn3cc(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/C76H76F4N18O10/c1-5-107-71(101)59-45-93(43-57-61(77)19-13-20-62(57)78)75-85-67(65(97(75)69(59)99)47-91(3)39-49-15-9-7-10-16-49)51-23-27-53(28-24-51)83-73(103)81-37-55-41-95(89-87-55)31-33-105-35-36-106-34-32-96-42-56(88-90-96)38-82-74(104)84-54-29-25-52(26-30-54)68-66(48-92(4)40-50-17-11-8-12-18-50)98-70(100)60(72(102)108-6-2)46-94(76(98)86-68)44-58-63(79)21-14-22-64(58)80/h7-30,41-42,45-46H,5-6,31-40,43-44,47-48H2,1-4H3,(H2,81,83,103)(H2,82,84,104)
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| InChIKey |
NZNDLBKRQMQGED-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