General Information of the Compound
| Compound ID |
CP0904367
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| Compound Name |
US8952128, 28A
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| Structure |
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| Formula |
C90H117FN18O11
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| Molecular Weight |
1646.039
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| Canonical SMILES |
CC(=O)N(CCCN[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/C90H117FN18O11/c1-55(110)81-89(120)106-75(47-60-30-34-64(91)35-31-60)82(113)96-39-15-13-26-72(100-52-65(43-59-32-36-66(112)37-33-59)95-41-18-42-109(56(2)111)54-61-44-69-68-24-16-28-71-80(68)63(51-99-71)49-79(69)108(3)53-61)83(114)101-74(29-17-40-97-90(93)94)84(115)103-76(45-57-19-6-4-7-20-57)86(117)104-77(46-58-21-8-5-9-22-58)87(118)105-78(48-62-50-98-70-25-11-10-23-67(62)70)88(119)102-73(85(116)107-81)27-12-14-38-92/h4-11,16,19-25,28,30-37,50-51,55,61,65,69,72-79,81,95,98-100,110,112H,12-15,17-18,26-27,29,38-49,52-54,92H2,1-3H3,(H,96,113)(H,101,114)(H,102,119)(H,103,115)(H,104,117)(H,105,118)(H,106,120)(H,107,116)(H4,93,94,97)/t55-,61-,65-,69-,72-,73+,74+,75+,76+,77+,78-,79-,81+/m1/s1
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| InChIKey |
ZHLQHBOULAECFB-KUSMHFJASA-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