General Information of the Compound
| Compound ID |
CP0959002
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| Compound Name |
US8952128, 38
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| Structure |
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| Formula |
C86H110N18O11S
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| Molecular Weight |
1604.008
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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](Cc2cccnc2)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/C86H110N18O11S/c1-52(105)77-85(115)102-70(40-53-18-5-3-6-19-53)78(108)91-36-14-12-26-67(95-48-60(38-55-30-32-61(106)33-31-55)96-75(107)51-116-50-57-39-64-63-24-15-28-66-76(63)59(47-94-66)44-74(64)104(2)49-57)79(109)97-69(29-17-37-92-86(88)89)80(110)99-71(41-54-20-7-4-8-21-54)82(112)100-72(42-56-22-16-35-90-45-56)83(113)101-73(43-58-46-93-65-25-10-9-23-62(58)65)84(114)98-68(81(111)103-77)27-11-13-34-87/h3-10,15-16,18-25,28,30-33,35,45-47,52,57,60,64,67-74,77,93-95,105-106H,11-14,17,26-27,29,34,36-44,48-51,87H2,1-2H3,(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)(H4,88,89,92)/t52-,57-,60+,64-,67-,68+,69+,70+,71+,72+,73-,74-,77+/m1/s1
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| InChIKey |
ROMOLIDCTGHEMX-BGUUXQBZSA-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