General Information of the Compound
| Compound ID |
CP0926705
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| Compound Name |
US8952128, 6C
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| Structure |
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| Formula |
C78H101FN16O9S
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| Molecular Weight |
1457.834
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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](Cc2cccc(F)c2)NC1=O
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| InChI |
InChI=1S/C78H101FN16O9S/c1-47(96)69-77(104)93-63(40-50-22-15-23-54(79)36-50)70(97)84-32-14-12-27-60(83-34-35-105-46-51-37-57-56-25-16-29-59-68(56)53(44-87-59)42-67(57)95(2)45-51)71(98)88-62(30-17-33-85-78(81)82)72(99)90-64(38-48-18-5-3-6-19-48)74(101)91-65(39-49-20-7-4-8-21-49)75(102)92-66(41-52-43-86-58-26-10-9-24-55(52)58)76(103)89-61(73(100)94-69)28-11-13-31-80/h3-10,15-16,18-26,29,36,43-44,47,51,57,60-67,69,83,86-87,96H,11-14,17,27-28,30-35,37-42,45-46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1
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| InChIKey |
QAUUPSSLCSOCOQ-NEAURRHBSA-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