General Information of the Compound
| Compound ID |
CP0433400
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| Compound Name |
ethyl 3-[[benzyl-[2-[[2-[3-[3-[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#Cc1cccc(c1)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)97-61-36-32-59(33-37-61)77-71(105-79(111)65(81(113)117-7-3)49-103(85(105)99-77)47-63-67(87)28-16-29-68(63)88)51-101(45-57-20-11-9-12-21-57)53-75(109)95-43-73(107)93-40-18-26-55-24-15-25-56(42-55)27-19-41-94-74(108)44-96-76(110)54-102(46-58-22-13-10-14-23-58)52-72-78(60-34-38-62(39-35-60)98-84(116)92-6-2)100-86-104(48-64-69(89)30-17-31-70(64)90)50-66(80(112)106(72)86)82(114)118-8-4/h9-17,20-25,28-39,42,49-50H,5-8,40-41,43-48,51-54H2,1-4H3,(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 |
XCPCVDKEALVPNS-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