General Information of the Compound
| Compound ID |
CP0887497
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| Compound Name |
US8952128, 20
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| Structure |
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| Formula |
C77H101N17O12S
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| Molecular Weight |
1488.829
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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](NCCS(=O)(=O)C[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/C77H101N17O12S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-107(105,106)45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+/m1/s1
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| InChIKey |
KQTGGOXVKGQJFV-BHLWCXQCSA-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