General Information of the Compound
| Compound ID |
CP0878010
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| Compound Name |
3-{[benzyl(methyl)amino]methyl}-N-({1-[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)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 |
C72H70F4N20O6
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| Molecular Weight |
1387.478
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| Canonical SMILES |
CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCn5cc(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/C72H70F4N20O6/c1-5-77-69(101)81-49-27-23-47(24-28-49)63-61(43-89(3)35-45-15-9-7-10-16-45)95-67(99)55(41-91(71(95)83-63)39-53-57(73)19-13-20-58(53)74)65(97)79-33-51-37-93(87-85-51)31-32-94-38-52(86-88-94)34-80-66(98)56-42-92(40-54-59(75)21-14-22-60(54)76)72-84-64(48-25-29-50(30-26-48)82-70(102)78-6-2)62(96(72)68(56)100)44-90(4)36-46-17-11-8-12-18-46/h7-30,37-38,41-42H,5-6,31-36,39-40,43-44H2,1-4H3,(H,79,97)(H,80,98)(H2,77,81,101)(H2,78,82,102)
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| InChIKey |
JMIYNLGXKUFZQK-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