General Information of the Compound
| Compound ID |
CP0960424
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| Compound Name |
US8952128, 27
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| Structure |
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| Formula |
C90H115FN18O12
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| Molecular Weight |
1660.022
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| Canonical SMILES |
CC(=O)N(CCC(=O)N[C@@H](CN[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)Cc1ccc(O)cc1)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
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| InChI |
InChI=1S/C90H115FN18O12/c1-54(110)81-89(121)106-74(46-59-29-33-63(91)34-30-59)82(114)95-39-15-13-25-71(99-51-64(42-58-31-35-65(112)36-32-58)100-79(113)37-41-109(55(2)111)53-60-43-68-67-23-16-27-70-80(67)62(50-98-70)48-78(68)108(3)52-60)83(115)101-73(28-17-40-96-90(93)94)84(116)103-75(44-56-18-6-4-7-19-56)86(118)104-76(45-57-20-8-5-9-21-57)87(119)105-77(47-61-49-97-69-24-11-10-22-66(61)69)88(120)102-72(85(117)107-81)26-12-14-38-92/h4-11,16,18-24,27,29-36,49-50,54,60,64,68,71-78,81,97-99,110,112H,12-15,17,25-26,28,37-48,51-53,92H2,1-3H3,(H,95,114)(H,100,113)(H,101,115)(H,102,120)(H,103,116)(H,104,118)(H,105,119)(H,106,121)(H,107,117)(H4,93,94,96)/t54-,60-,64-,68-,71-,72+,73+,74+,75+,76+,77-,78-,81+/m1/s1
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| InChIKey |
IHQBULKQURABNA-OJFUHMMESA-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