General Information of the Compound
| Compound ID |
CP0507828
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| Compound Name |
ethyl 3-[[benzyl-[2-[4-[3-[2-[3-[[1-[2-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]acetyl]piperidine-4-carbonyl]amino]prop-1-ynyl]phenyl]prop-2-ynylcarbamoyl]piperidin-1-yl]-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 |
C93H93F4N17O11
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| Molecular Weight |
1700.867
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCC(=O)N1CCC(CC1)C(=O)NCC#Cc1ccccc1C#CCNC(=O)C1CCN(CC1)C(=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/C93H93F4N17O11/c1-4-98-90(123)103-69-35-31-65(32-36-69)84-78(113-81(116)43-50-111(92(113)105-84)54-71-74(94)27-15-28-75(71)95)57-107(52-61-19-9-7-10-20-61)59-80(115)102-51-82(117)109-46-39-67(40-47-109)86(119)100-44-17-25-63-23-13-14-24-64(63)26-18-45-101-87(120)68-41-48-110(49-42-68)83(118)60-108(53-62-21-11-8-12-22-62)58-79-85(66-33-37-70(38-34-66)104-91(124)99-5-2)106-93-112(55-72-76(96)29-16-30-77(72)97)56-73(88(121)114(79)93)89(122)125-6-3/h7-16,19-24,27-38,43,50,56,67-68H,4-6,39-42,44-49,51-55,57-60H2,1-3H3,(H,100,119)(H,101,120)(H,102,115)(H2,98,103,123)(H2,99,104,124)
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| InChIKey |
MBSBPEBCIHHVMH-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