General Information of the Compound
| Compound ID |
CP0952344
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| Compound Name |
US8952128, 6E
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| Structure |
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| Formula |
C78H97F5N16O9S
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| Molecular Weight |
1529.794
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=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)NC(=O)[C@H](NCCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC1=O
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| InChI |
InChI=1S/C78H97F5N16O9S/c1-43(100)69-77(108)97-61(38-52-64(79)66(81)68(83)67(82)65(52)80)70(101)88-29-14-12-24-55(87-31-32-109-42-46-33-51-50-22-15-26-54-63(50)48(40-91-54)37-62(51)99(2)41-46)71(102)92-57(27-16-30-89-78(85)86)72(103)94-58(34-44-17-5-3-6-18-44)74(105)95-59(35-45-19-7-4-8-20-45)75(106)96-60(36-47-39-90-53-23-10-9-21-49(47)53)76(107)93-56(73(104)98-69)25-11-13-28-84/h3-10,15,17-23,26,39-40,43,46,51,55-62,69,87,90-91,100H,11-14,16,24-25,27-38,41-42,84H2,1-2H3,(H,88,101)(H,92,102)(H,93,107)(H,94,103)(H,95,105)(H,96,106)(H,97,108)(H,98,104)(H4,85,86,89)/t43-,46-,51-,55-,56+,57+,58+,59+,60-,61+,62-,69+/m1/s1
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| InChIKey |
TYDLJGLEGXSDIM-PICJASKTSA-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