General Information of the Compound
| Compound ID |
CP0964148
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| Compound Name |
US8952128, 28
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| Structure |
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| Formula |
C83H108FN17O11
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| Molecular Weight |
1538.883
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| Canonical SMILES |
CC(=O)N(CCCN(C(C)=O)[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/C83H108FN17O11/c1-50(102)74-82(112)97-67(43-55-31-33-59(84)34-32-55)75(105)88-36-16-14-30-71(101(52(3)104)39-19-38-100(51(2)103)49-56-40-62-61-25-17-28-64-73(61)58(47-91-64)45-72(62)99(4)48-56)81(111)93-66(29-18-37-89-83(86)87)76(106)94-68(41-53-20-7-5-8-21-53)78(108)95-69(42-54-22-9-6-10-23-54)79(109)96-70(44-57-46-90-63-26-12-11-24-60(57)63)80(110)92-65(77(107)98-74)27-13-15-35-85/h5-12,17,20-26,28,31-34,46-47,50,56,62,65-72,74,90-91,102H,13-16,18-19,27,29-30,35-45,48-49,85H2,1-4H3,(H,88,105)(H,92,110)(H,93,111)(H,94,106)(H,95,108)(H,96,109)(H,97,112)(H,98,107)(H4,86,87,89)/t50-,56-,62-,65+,66+,67+,68+,69+,70-,71-,72-,74+/m1/s1
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| InChIKey |
KVOGMCMTXSJSSF-OHMXSUBVSA-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