General Information of the Compound
| Compound ID |
CP0877635
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| Compound Name |
3-{[benzyl(methyl)amino]methyl}-N-({1-[2-(2-{2-[2-(4-{[(3-{[benzyl(methyl)amino]methyl}-8-[(2,6-difluorophenyl)methyl]-2-{4-[(ethylcarbamoyl)amino]phenyl}-5-oxo-5H,8H-imidazo[1,2-a]pyrimidin-6-yl)formamido]methyl}-1H-1,2,3-triazol-1-yl)ethoxy]ethoxy}ethoxy)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-8-[(2,6-difluorophenyl)methyl]-2-{4-[(ethylcarbamoyl)amino]phenyl}-5-oxo-5H,8H-imidazo[1,2-a]pyrimidine-6-carboxamide
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| Structure |
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| Formula |
C78H82F4N20O9
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| Molecular Weight |
1519.637
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| Canonical SMILES |
CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCOCCn5cc(CNC(=O)c6cn(Cc7c(F)cccc7F)c7nc(-c8ccc(NC(=O)NCC)cc8)c(CN(C)Cc8ccccc8)n7c6=O)nn5)nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
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| InChI |
InChI=1S/C78H82F4N20O9/c1-5-83-75(107)87-55-27-23-53(24-28-55)69-67(49-95(3)41-51-15-9-7-10-16-51)101-73(105)61(47-97(77(101)89-69)45-59-63(79)19-13-20-64(59)80)71(103)85-39-57-43-99(93-91-57)31-33-109-35-37-111-38-36-110-34-32-100-44-58(92-94-100)40-86-72(104)62-48-98(46-60-65(81)21-14-22-66(60)82)78-90-70(54-25-29-56(30-26-54)88-76(108)84-6-2)68(102(78)74(62)106)50-96(4)42-52-17-11-8-12-18-52/h7-30,43-44,47-48H,5-6,31-42,45-46,49-50H2,1-4H3,(H,85,103)(H,86,104)(H2,83,87,107)(H2,84,88,108)
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| InChIKey |
LPLDKHIOYMXPNX-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