General Information of the Compound
| Compound ID |
CP0433399
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| Compound Name |
ethyl 3-[[benzyl-[2-[[2-[3-[4-[3-[[2-[[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]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 |
C86H82F4N16O12
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| Molecular Weight |
1607.694
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCC(=O)NCC#Cc1ccc(cc1)C#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/C86H82F4N16O12/c1-5-91-83(115)97-61-37-33-59(34-38-61)77-71(105-79(111)65(81(113)117-7-3)49-103(85(105)99-77)47-63-67(87)25-15-26-68(63)88)51-101(45-57-19-11-9-12-20-57)53-75(109)95-43-73(107)93-41-17-23-55-29-31-56(32-30-55)24-18-42-94-74(108)44-96-76(110)54-102(46-58-21-13-10-14-22-58)52-72-78(60-35-39-62(40-36-60)98-84(116)92-6-2)100-86-104(48-64-69(89)27-16-28-70(64)90)50-66(80(112)106(72)86)82(114)118-8-4/h9-16,19-22,25-40,49-50H,5-8,41-48,51-54H2,1-4H3,(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H2,91,97,115)(H2,92,98,116)
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| InChIKey |
GXBWSZYKDPKWCZ-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