General Information of the Compound
| Compound ID |
CP0930838
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| Compound Name |
US8952128, 34
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| Structure |
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| Formula |
C78H99FN16O10S
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| Molecular Weight |
1471.817
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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](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](Cc2ccc(F)cc2)NC1=O
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| InChI |
InChI=1S/C78H99FN16O10S/c1-46(96)69-77(105)93-62(38-49-28-30-53(79)31-29-49)70(98)83-33-14-12-25-59(87-67(97)45-106-44-50-35-56-55-22-15-26-58-68(55)52(42-86-58)40-66(56)95(2)43-50)71(99)88-61(27-16-34-84-78(81)82)72(100)90-63(36-47-17-5-3-6-18-47)74(102)91-64(37-48-19-7-4-8-20-48)75(103)92-65(39-51-41-85-57-23-10-9-21-54(51)57)76(104)89-60(73(101)94-69)24-11-13-32-80/h3-10,15,17-23,26,28-31,41-42,46,50,56,59-66,69,85-86,96H,11-14,16,24-25,27,32-40,43-45,80H2,1-2H3,(H,83,98)(H,87,97)(H,88,99)(H,89,104)(H,90,100)(H,91,102)(H,92,103)(H,93,105)(H,94,101)(H4,81,82,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,69+/m1/s1
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| InChIKey |
QYPPCJNDWSSTLE-BTUFUSBVSA-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