General Information of the Compound
| Compound ID |
CP0442969
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| Compound Name |
ethyl 3-[[benzyl-[2-[[1-[2-[2-[4-[[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
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| Structure |
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| Formula |
C80H82F4N20O11
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| Molecular Weight |
1575.657
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCc1cn(CCOCCn2cc(CNC(=O)CN(Cc3c(nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)-c3ccc(NC(=O)NCC)cc3)Cc3ccccc3)nn2)nn1)Cc1ccccc1
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| InChI |
InChI=1S/C80H82F4N20O11/c1-5-85-77(111)89-55-29-25-53(26-30-55)71-67(103-73(107)61(75(109)114-7-3)45-99(79(103)91-71)43-59-63(81)21-15-22-64(59)82)47-97(39-51-17-11-9-12-18-51)49-69(105)87-37-57-41-101(95-93-57)33-35-113-36-34-102-42-58(94-96-102)38-88-70(106)50-98(40-52-19-13-10-14-20-52)48-68-72(54-27-31-56(32-28-54)90-78(112)86-6-2)92-80-100(44-60-65(83)23-16-24-66(60)84)46-62(74(108)104(68)80)76(110)115-8-4/h9-32,41-42,45-46H,5-8,33-40,43-44,47-50H2,1-4H3,(H,87,105)(H,88,106)(H2,85,89,111)(H2,86,90,112)
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| InChIKey |
XJIHUMXHTSUKIK-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