General Information of the Compound
| Compound ID |
CP0961984
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| Compound Name |
US8952128, 25
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| Structure |
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| Formula |
C77H99N17O11S
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| Molecular Weight |
1470.814
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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](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](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/C77H99N17O11S/c1-45(95)68-76(105)92-61(36-47-23-25-52(96)26-24-47)69(98)82-30-11-9-20-58(86-66(97)44-106-43-49-34-55-54-17-12-21-57-67(54)51(41-85-57)39-65(55)94(2)42-49)70(99)87-60(22-13-31-83-77(79)80)71(100)89-62(35-46-14-4-3-5-15-46)73(102)90-63(37-48-27-32-81-33-28-48)74(103)91-64(38-50-40-84-56-18-7-6-16-53(50)56)75(104)88-59(72(101)93-68)19-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,40-41,45,49,55,58-65,68,84-85,95-96H,8-11,13,19-20,22,29-31,34-39,42-44,78H2,1-2H3,(H,82,98)(H,86,97)(H,87,99)(H,88,104)(H,89,100)(H,90,102)(H,91,103)(H,92,105)(H,93,101)(H4,79,80,83)/t45-,49-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/m1/s1
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| InChIKey |
DDZQSWIRTNPRHD-UDEKHCAPSA-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