General Information of the Compound
| Compound ID |
CP0387322
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| Compound Name |
2-[[5-[12-chloro-5-[[3-[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]ethylamino]-3-oxopropyl]amino]-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-N-(2H-tetrazol-5-yl)-1,3-thiazole-4-carboxamide
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| Structure |
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| Formula |
C50H40BClF2N14O5S4
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| Molecular Weight |
1129.492
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| Canonical SMILES |
F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(\C=C\c3ccc(OCC(=O)NCCNC(=O)CCNc4nc5C(c6ccc(Cl)cc6C=Cc5s4)c4cn(Cc5nc(cs5)C(=O)Nc5nnn[nH]5)c(=O)[nH]c4=S)cc3)=[N+]12
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| InChI |
InChI=1S/C50H40BClF2N14O5S4/c52-30-7-14-35-29(22-30)6-16-40-45(44(35)36-24-66(50(72)61-47(36)74)25-43-58-37(27-76-43)46(71)60-48-62-64-65-63-48)59-49(77-40)57-18-17-41(69)55-19-20-56-42(70)26-73-34-12-4-28(5-13-34)3-8-31-9-10-32-23-33-11-15-38(39-2-1-21-75-39)68(33)51(53,54)67(31)32/h1-16,21-24,27,44H,17-20,25-26H2,(H,55,69)(H,56,70)(H,57,59)(H,61,72,74)(H2,60,62,63,64,65,71)/b8-3+
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| InChIKey |
LJHMBOJAQUYASQ-FPYGCLRLSA-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