General Information of the Compound
| Compound ID |
CP0430559
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| Compound Name |
1-N-[2-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]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 |
C62H59BF2N12O6S2
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| Molecular Weight |
1181.174
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| Canonical SMILES |
Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)c(=O)[nH]c1=S
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| InChI |
InChI=1S/C62H59BF2N12O6S2/c1-38-9-22-50-42(29-38)14-15-43-30-39(2)10-23-51(43)57(50)52-36-75(62(82)70-60(52)84)35-41-31-44(33-45(32-41)59(81)69-61-71-73-74-72-61)58(80)68-27-26-67-55(78)8-4-3-5-25-66-56(79)37-83-49-20-12-40(13-21-49)11-16-46-17-18-47-34-48-19-24-53(54-7-6-28-85-54)77(48)63(64,65)76(46)47/h6-7,9-24,28-33,36,47,57H,3-5,8,25-27,34-35,37H2,1-2H3,(H,66,79)(H,67,78)(H,68,80)(H,70,82,84)(H2,69,71,72,73,74,81)/b16-11+
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| InChIKey |
WQHFGVIDTYOCHW-LFIBNONCSA-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