General Information of the Compound
| Compound ID |
CP0961982
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| Compound Name |
US8952128, 3
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| Structure |
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| Formula |
C80H105FN16O9
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| Molecular Weight |
1453.821
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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](NCCCCC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
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| InChI |
InChI=1S/C80H105FN16O9/c1-49(98)71-79(106)95-65(43-52-32-34-56(81)35-33-52)72(99)86-38-17-14-28-62(85-37-16-5-10-24-53-40-59-58-26-18-30-61-70(58)55(47-89-61)45-69(59)97(2)48-53)73(100)90-64(31-19-39-87-80(83)84)74(101)92-66(41-50-20-6-3-7-21-50)76(103)93-67(42-51-22-8-4-9-23-51)77(104)94-68(44-54-46-88-60-27-12-11-25-57(54)60)78(105)91-63(75(102)96-71)29-13-15-36-82/h3-4,6-9,11-12,18,20-23,25-27,30,32-35,46-47,49,53,59,62-69,71,85,88-89,98H,5,10,13-17,19,24,28-29,31,36-45,48,82H2,1-2H3,(H,86,99)(H,90,100)(H,91,105)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,102)(H4,83,84,87)/t49-,53-,59-,62-,63+,64+,65+,66+,67+,68-,69-,71+/m1/s1
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| InChIKey |
PRFMGTLPQCIDNC-YORJZILVSA-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