General Information of the Compound
| Compound ID |
CP0943801
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| Compound Name |
US8952128, 44
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| Structure |
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| Formula |
C78H100N16O10S
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| Molecular Weight |
1453.827
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| Canonical SMILES |
C[C@@H](O)C1NC(=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(=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/C78H100N16O10S/c1-47(95)69-77(104)92-62(37-48-20-6-3-7-21-48)70(97)82-34-17-15-30-59(86-67(96)46-105-45-51-36-56-55-27-18-31-58-68(55)53(43-85-58)41-66(56)94(2)44-51)71(98)87-61(32-19-35-83-78(80)81)72(99)89-63(38-49-22-8-4-9-23-49)74(101)90-64(39-50-24-10-5-11-25-50)75(102)91-65(40-52-42-84-57-28-13-12-26-54(52)57)76(103)88-60(73(100)93-69)29-14-16-33-79/h3-13,18,20-28,31,42-43,47,51,56,59-66,69,84-85,95H,14-17,19,29-30,32-41,44-46,79H2,1-2H3,(H,82,97)(H,86,96)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,80,81,83)/t47-,51-,56-,59-,60+,61+,62+,63+,64+,65-,66-,69?/m1/s1
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| InChIKey |
BBOLFHOXGYMYNL-UOSHHOJOSA-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