General Information of the Compound
| Compound ID |
CP0957614
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| Compound Name |
US8952128, 31::US8952128, 43
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| Structure |
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| Formula |
C87H111N17O11S
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| Molecular Weight |
1603.02
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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](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C87H111N17O11S/c1-53(105)78-86(115)102-71(42-54-20-6-3-7-21-54)79(108)91-38-17-15-29-68(95-49-61(40-57-33-35-62(106)36-34-57)96-76(107)52-116-51-58-41-65-64-27-18-31-67-77(64)60(48-94-67)46-75(65)104(2)50-58)80(109)97-70(32-19-39-92-87(89)90)81(110)99-72(43-55-22-8-4-9-23-55)83(112)100-73(44-56-24-10-5-11-25-56)84(113)101-74(45-59-47-93-66-28-13-12-26-63(59)66)85(114)98-69(82(111)103-78)30-14-16-37-88/h3-13,18,20-28,31,33-36,47-48,53,58,61,65,68-75,78,93-95,105-106H,14-17,19,29-30,32,37-46,49-52,88H2,1-2H3,(H,91,108)(H,96,107)(H,97,109)(H,98,114)(H,99,110)(H,100,112)(H,101,113)(H,102,115)(H,103,111)(H4,89,90,92)/t53-,58-,61+,65-,68+,69+,70+,71+,72+,73+,74-,75-,78+/m1/s1
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| InChIKey |
SJBGEHWYHKHGEN-CKXRIRIKSA-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