General Information of the Compound
| Compound ID |
CP0373317
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| Compound Name |
ethyl 3-[[benzyl-[2-[[1-[2-[2-[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]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 |
C86H94F4N20O14
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| Molecular Weight |
1707.816
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCc1cn(CCOCCOCCOCCOCCn2cc(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/C86H94F4N20O14/c1-5-91-83(117)95-61-29-25-59(26-30-61)77-73(109-79(113)67(81(115)123-7-3)51-105(85(109)97-77)49-65-69(87)21-15-22-70(65)88)53-103(45-57-17-11-9-12-18-57)55-75(111)93-43-63-47-107(101-99-63)33-35-119-37-39-121-41-42-122-40-38-120-36-34-108-48-64(100-102-108)44-94-76(112)56-104(46-58-19-13-10-14-20-58)54-74-78(60-27-31-62(32-28-60)96-84(118)92-6-2)98-86-106(50-66-71(89)23-16-24-72(66)90)52-68(80(114)110(74)86)82(116)124-8-4/h9-32,47-48,51-52H,5-8,33-46,49-50,53-56H2,1-4H3,(H,93,111)(H,94,112)(H2,91,95,117)(H2,92,96,118)
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| InChIKey |
BCVFRJFPAFGAIY-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