General Information of the Compound
| Compound ID |
CP0373315
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| Compound Name |
ethyl 3-[[benzyl-[2-[[1-[2-[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]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 |
C82H86F4N20O12
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| Molecular Weight |
1619.71
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCc1cn(CCOCCOCCn2cc(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/C82H86F4N20O12/c1-5-87-79(113)91-57-29-25-55(26-30-57)73-69(105-75(109)63(77(111)117-7-3)47-101(81(105)93-73)45-61-65(83)21-15-22-66(61)84)49-99(41-53-17-11-9-12-18-53)51-71(107)89-39-59-43-103(97-95-59)33-35-115-37-38-116-36-34-104-44-60(96-98-104)40-90-72(108)52-100(42-54-19-13-10-14-20-54)50-70-74(56-27-31-58(32-28-56)92-80(114)88-6-2)94-82-102(46-62-67(85)23-16-24-68(62)86)48-64(76(110)106(70)82)78(112)118-8-4/h9-32,43-44,47-48H,5-8,33-42,45-46,49-52H2,1-4H3,(H,89,107)(H,90,108)(H2,87,91,113)(H2,88,92,114)
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| InChIKey |
YFMDGLOYKCFWNF-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