General Information of the Compound
| Compound ID |
CP0957182
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| Compound Name |
US8952128, 23
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| Structure |
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| Formula |
C77H101N17O9S
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| Molecular Weight |
1440.832
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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](NCCSC[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/C77H101N17O9S/c1-47(95)68-76(103)92-62(38-48-17-5-3-6-18-48)69(96)83-31-14-12-24-59(82-35-36-104-46-51-37-56-55-22-15-26-58-67(55)53(44-86-58)42-66(56)94(2)45-51)70(97)87-61(27-16-32-84-77(79)80)71(98)89-63(39-49-19-7-4-8-20-49)73(100)90-64(40-50-28-33-81-34-29-50)74(101)91-65(41-52-43-85-57-23-10-9-21-54(52)57)75(102)88-60(72(99)93-68)25-11-13-30-78/h3-10,15,17-23,26,28-29,33-34,43-44,47,51,56,59-66,68,82,85-86,95H,11-14,16,24-25,27,30-32,35-42,45-46,78H2,1-2H3,(H,83,96)(H,87,97)(H,88,102)(H,89,98)(H,90,100)(H,91,101)(H,92,103)(H,93,99)(H4,79,80,84)/t47-,51-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+/m1/s1
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| InChIKey |
JMVMBUDRQOJPSQ-IOJSDMHCSA-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