General Information of the Compound
| Compound ID |
CP0427988
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| Compound Name |
ethyl 3-[[benzyl-[2-[[2-[3-[2-[3-[[2-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]acetyl]amino]prop-1-ynyl]phenyl]prop-2-ynylamino]-2-oxoethyl]amino]-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 |
C83H78F4N16O10
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| Molecular Weight |
1535.631
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCC(=O)NCC#Cc1ccccc1C#CCNC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
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| InChI |
InChI=1S/C83H78F4N16O10/c1-4-88-80(111)94-60-35-31-58(32-36-60)76-69(102-75(108)39-42-100(82(102)96-76)47-62-65(84)27-15-28-66(62)85)50-98(45-54-19-9-7-10-20-54)52-73(106)92-43-71(104)90-40-17-25-56-23-13-14-24-57(56)26-18-41-91-72(105)44-93-74(107)53-99(46-55-21-11-8-12-22-55)51-70-77(59-33-37-61(38-34-59)95-81(112)89-5-2)97-83-101(48-63-67(86)29-16-30-68(63)87)49-64(78(109)103(70)83)79(110)113-6-3/h7-16,19-24,27-39,42,49H,4-6,40-41,43-48,50-53H2,1-3H3,(H,90,104)(H,91,105)(H,92,106)(H,93,107)(H2,88,94,111)(H2,89,95,112)
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| InChIKey |
PGWZMAYZGKGUJS-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