General Information of the Compound
| Compound ID |
CP0957178
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| Compound Name |
US8952128, 6A
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| Structure |
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| Formula |
C78H100F2N16O9S
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| Molecular Weight |
1475.824
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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](Cc2ccc(F)c(F)c2)NC1=O
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| InChI |
InChI=1S/C78H100F2N16O9S/c1-46(97)69-77(105)94-63(39-49-28-29-56(79)57(80)36-49)70(98)85-31-14-12-24-60(84-33-34-106-45-50-35-55-54-22-15-26-59-68(54)52(43-88-59)41-67(55)96(2)44-50)71(99)89-62(27-16-32-86-78(82)83)72(100)91-64(37-47-17-5-3-6-18-47)74(102)92-65(38-48-19-7-4-8-20-48)75(103)93-66(40-51-42-87-58-23-10-9-21-53(51)58)76(104)90-61(73(101)95-69)25-11-13-30-81/h3-10,15,17-23,26,28-29,36,42-43,46,50,55,60-67,69,84,87-88,97H,11-14,16,24-25,27,30-35,37-41,44-45,81H2,1-2H3,(H,85,98)(H,89,99)(H,90,104)(H,91,100)(H,92,102)(H,93,103)(H,94,105)(H,95,101)(H4,82,83,86)/t46-,50-,55-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1
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| InChIKey |
XSSXHQSTUIVFIS-WWCVRFSUSA-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