General Information of the Compound
| Compound ID |
CP0887499
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| Compound Name |
US8952128, 42
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| Structure |
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| Formula |
C89H115FN18O13S
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| Molecular Weight |
1696.077
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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[C@H](Cc2ccc(O)cc2)NC(=O)CCN(C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)S(C)(=O)=O)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
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| InChI |
InChI=1S/C89H115FN18O13S/c1-54(109)80-88(119)105-73(46-58-29-33-62(90)34-30-58)81(112)94-39-15-13-25-70(98-51-63(42-57-31-35-64(110)36-32-57)99-78(111)37-41-108(122(3,120)121)53-59-43-67-66-23-16-27-69-79(66)61(50-97-69)48-77(67)107(2)52-59)82(113)100-72(28-17-40-95-89(92)93)83(114)102-74(44-55-18-6-4-7-19-55)85(116)103-75(45-56-20-8-5-9-21-56)86(117)104-76(47-60-49-96-68-24-11-10-22-65(60)68)87(118)101-71(84(115)106-80)26-12-14-38-91/h4-11,16,18-24,27,29-36,49-50,54,59,63,67,70-77,80,96-98,109-110H,12-15,17,25-26,28,37-48,51-53,91H2,1-3H3,(H,94,112)(H,99,111)(H,100,113)(H,101,118)(H,102,114)(H,103,116)(H,104,117)(H,105,119)(H,106,115)(H4,92,93,95)/t54-,59-,63+,67-,70-,71+,72+,73+,74+,75+,76-,77-,80+/m1/s1
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| InChIKey |
DOQJOKJRAOIOAY-PGHFLLIESA-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