General Information of the Compound
| Compound ID |
CP0507830
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| Compound Name |
ethyl 3-[[benzyl-[2-[[6-[3-[2-[3-[6-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]hexanoylamino]prop-1-ynyl]phenyl]prop-2-ynylamino]-6-oxohexyl]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 |
C91H94F4N16O10
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| Molecular Weight |
1647.847
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1ccccc1C#CCNC(=O)CCCCCNC(=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/C91H94F4N16O10/c1-4-96-88(119)102-68-43-39-66(40-44-68)84-77(110-83(116)47-52-108(90(110)104-84)55-70-73(92)33-21-34-74(70)93)58-106(53-62-25-11-7-12-26-62)60-81(114)100-48-19-9-15-37-79(112)98-50-23-31-64-29-17-18-30-65(64)32-24-51-99-80(113)38-16-10-20-49-101-82(115)61-107(54-63-27-13-8-14-28-63)59-78-85(67-41-45-69(46-42-67)103-89(120)97-5-2)105-91-109(56-71-75(94)35-22-36-76(71)95)57-72(86(117)111(78)91)87(118)121-6-3/h7-8,11-14,17-18,21-22,25-30,33-36,39-47,52,57H,4-6,9-10,15-16,19-20,37-38,48-51,53-56,58-61H2,1-3H3,(H,98,112)(H,99,113)(H,100,114)(H,101,115)(H2,96,102,119)(H2,97,103,120)
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| InChIKey |
ZSPUTRDDTWFGRB-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