General Information of the Compound
| Compound ID |
CP0507827
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| Compound Name |
ethyl 3-[[benzyl-[2-[4-[3-[3-[3-[[1-[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]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 |
C94H94F4N16O12
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| Molecular Weight |
1715.878
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC(CC1)C(=O)NCC#Cc1cccc(c1)C#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/C94H94F4N16O12/c1-5-99-91(123)103-69-36-32-65(33-37-69)83-79(113-87(119)73(89(121)125-7-3)55-111(93(113)105-83)53-71-75(95)28-16-29-76(71)96)57-107(51-63-20-11-9-12-21-63)59-81(115)109-46-40-67(41-47-109)85(117)101-44-18-26-61-24-15-25-62(50-61)27-19-45-102-86(118)68-42-48-110(49-43-68)82(116)60-108(52-64-22-13-10-14-23-64)58-80-84(66-34-38-70(39-35-66)104-92(124)100-6-2)106-94-112(54-72-77(97)30-17-31-78(72)98)56-74(88(120)114(80)94)90(122)126-8-4/h9-17,20-25,28-39,50,55-56,67-68H,5-8,40-49,51-54,57-60H2,1-4H3,(H,101,117)(H,102,118)(H2,99,103,123)(H2,100,104,124)
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| InChIKey |
GEHKEEHKSXVAAX-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