General Information of the Compound
| Compound ID |
CP0968833
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| Compound Name |
US8952128, 33
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| Structure |
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| Formula |
C87H111N17O12S
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| Molecular Weight |
1619.019
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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[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](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C87H111N17O12S/c1-52(105)78-86(116)102-71(43-56-30-34-62(107)35-31-56)79(109)91-37-14-12-24-68(95-48-60(39-55-28-32-61(106)33-29-55)96-76(108)51-117-50-57-40-65-64-22-15-26-67-77(64)59(47-94-67)45-75(65)104(2)49-57)80(110)97-70(27-16-38-92-87(89)90)81(111)99-72(41-53-17-5-3-6-18-53)83(113)100-73(42-54-19-7-4-8-20-54)84(114)101-74(44-58-46-93-66-23-10-9-21-63(58)66)85(115)98-69(82(112)103-78)25-11-13-36-88/h3-10,15,17-23,26,28-35,46-47,52,57,60,65,68-75,78,93-95,105-107H,11-14,16,24-25,27,36-45,48-51,88H2,1-2H3,(H,91,109)(H,96,108)(H,97,110)(H,98,115)(H,99,111)(H,100,113)(H,101,114)(H,102,116)(H,103,112)(H4,89,90,92)/t52-,57-,60+,65-,68-,69+,70+,71+,72+,73+,74-,75-,78+/m1/s1
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| InChIKey |
FUIWABOFKJDPGP-KUONXOGPSA-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