General Information of the Compound
| Compound ID |
CP0917645
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| Compound Name |
US8952128, 37
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| Structure |
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| Formula |
C87H109N17O12S
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| Molecular Weight |
1617.003
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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](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C87H109N17O12S/c1-52(105)77-86(116)102-69(41-53-20-6-3-7-21-53)78(108)91-38-17-15-30-66(97-82(112)70(44-56-33-35-60(106)36-34-56)95-75(107)51-117-50-57-40-63-62-27-18-31-65-76(62)59(48-94-65)46-74(63)104(2)49-57)79(109)96-68(32-19-39-92-87(89)90)80(110)99-71(42-54-22-8-4-9-23-54)83(113)100-72(43-55-24-10-5-11-25-55)84(114)101-73(45-58-47-93-64-28-13-12-26-61(58)64)85(115)98-67(81(111)103-77)29-14-16-37-88/h3-13,18,20-28,31,33-36,47-48,52,57,63,66-74,77,93-94,105-106H,14-17,19,29-30,32,37-46,49-51,88H2,1-2H3,(H,91,108)(H,95,107)(H,96,109)(H,97,112)(H,98,115)(H,99,110)(H,100,113)(H,101,114)(H,102,116)(H,103,111)(H4,89,90,92)/t52-,57-,63-,66-,67+,68+,69+,70-,71+,72+,73-,74-,77+/m1/s1
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| InChIKey |
XCRPIQQWBBGNRM-RJSYSLSQSA-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