General Information of the Compound
| Compound ID |
CP0444487
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| Compound Name |
ethyl 3-[[benzyl-[2-[[4-[3-[4-[3-[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]butanoylamino]prop-1-ynyl]phenyl]prop-2-ynylamino]-4-oxobutyl]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 |
C90H90F4N16O12
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| Molecular Weight |
1663.802
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCC(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)CCCNC(=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/C90H90F4N16O12/c1-5-95-87(119)101-65-41-37-63(38-42-65)81-75(109-83(115)69(85(117)121-7-3)53-107(89(109)103-81)51-67-71(91)27-15-28-72(67)92)55-105(49-61-21-11-9-12-22-61)57-79(113)99-47-19-31-77(111)97-45-17-25-59-33-35-60(36-34-59)26-18-46-98-78(112)32-20-48-100-80(114)58-106(50-62-23-13-10-14-24-62)56-76-82(64-39-43-66(44-40-64)102-88(120)96-6-2)104-90-108(52-68-73(93)29-16-30-74(68)94)54-70(84(116)110(76)90)86(118)122-8-4/h9-16,21-24,27-30,33-44,53-54H,5-8,19-20,31-32,45-52,55-58H2,1-4H3,(H,97,111)(H,98,112)(H,99,113)(H,100,114)(H2,95,101,119)(H2,96,102,120)
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| InChIKey |
WNNUPKZNYZLGLI-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