General Information of the Compound
| Compound ID |
CP0919306
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| Compound Name |
US8952128, 22
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| Structure |
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| Formula |
C81H106FN17O10
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| Molecular Weight |
1496.846
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| Canonical SMILES |
CC(=O)N(CCCNC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)[C@@H]1CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C81H106FN17O10/c1-49(100)72-80(109)96-65(42-53-30-32-57(82)33-31-53)73(102)87-36-15-13-29-69(99(50(2)101)38-18-35-86-45-54-39-60-59-24-16-27-62-71(59)56(47-90-62)44-70(60)98(3)48-54)79(108)92-64(28-17-37-88-81(84)85)74(103)93-66(40-51-19-6-4-7-20-51)76(105)94-67(41-52-21-8-5-9-22-52)77(106)95-68(43-55-46-89-61-25-11-10-23-58(55)61)78(107)91-63(75(104)97-72)26-12-14-34-83/h4-11,16,19-25,27,30-33,46-47,49,54,60,63-70,72,86,89-90,100H,12-15,17-18,26,28-29,34-45,48,83H2,1-3H3,(H,87,102)(H,91,107)(H,92,108)(H,93,103)(H,94,105)(H,95,106)(H,96,109)(H,97,104)(H4,84,85,88)/t49-,54+,60-,63+,64+,65+,66+,67+,68-,69-,70-,72+/m1/s1
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| InChIKey |
RRYFYYTWSZBODV-UWPXIXLNSA-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