General Information of the Compound
| Compound ID |
CP0922736
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| Compound Name |
US8952128, 29A
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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(CCCN[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)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
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| InChI |
InChI=1S/C81H106FN17O10/c1-49(100)72-80(109)96-66(42-53-30-32-57(82)33-31-53)73(102)87-35-15-13-26-63(86-37-18-38-99(50(2)101)48-54-39-60-59-24-16-28-62-71(59)56(46-90-62)44-70(60)98(3)47-54)74(103)91-65(29-17-36-88-81(84)85)75(104)93-67(40-51-19-6-4-7-20-51)77(106)94-68(41-52-21-8-5-9-22-52)78(107)95-69(43-55-45-89-61-25-11-10-23-58(55)61)79(108)92-64(76(105)97-72)27-12-14-34-83/h4-11,16,19-25,28,30-33,45-46,49,54,60,63-70,72,86,89-90,100H,12-15,17-18,26-27,29,34-44,47-48,83H2,1-3H3,(H,87,102)(H,91,103)(H,92,108)(H,93,104)(H,94,106)(H,95,107)(H,96,109)(H,97,105)(H4,84,85,88)/t49-,54-,60-,63-,64+,65+,66+,67+,68+,69-,70-,72+/m1/s1
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| InChIKey |
JTNWBETZFAYPGW-WWVIOMAKSA-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