General Information of the Compound
| Compound ID |
CP0530969
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| Compound Name |
1-N-[2-[2-[2-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-5-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-3-N-(2H-tetrazol-5-yl)benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C60H54BF2N11O7S2
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| Molecular Weight |
1154.104
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| Canonical SMILES |
Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCOCCOCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c(=O)[nH]c1=S
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| InChI |
InChI=1S/C60H54BF2N11O7S2/c1-37-5-18-49-41(28-37)10-11-42-29-38(2)6-19-50(42)55(49)51-35-72(60(78)67-58(51)82)34-40-30-43(32-44(31-40)57(77)66-59-68-70-71-69-59)56(76)65-22-24-80-26-25-79-23-21-64-54(75)36-81-48-16-8-39(9-17-48)7-12-45-13-14-46-33-47-15-20-52(53-4-3-27-83-53)74(47)61(62,63)73(45)46/h3-20,27-33,35,55H,21-26,34,36H2,1-2H3,(H,64,75)(H,65,76)(H,67,78,82)(H2,66,68,69,70,71,77)/b12-7+
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| InChIKey |
FWIBURFERWTXHP-KPKJPENVSA-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