General Information of the Compound
| Compound ID |
CP0906566
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| Compound Name |
US9394275, I-57
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| Structure |
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| Formula |
C50H54N6O7
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| Molecular Weight |
851.017
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| Canonical SMILES |
C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(CCNC(=O)c2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1
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| InChI |
InChI=1S/C50H54N6O7/c1-33(52-32-45(58)41-19-21-44(57)48-42(41)20-22-46(59)54-48)37-12-8-9-34(31-37)23-27-51-49(61)36-15-17-38(18-16-36)55(2)47(60)26-30-56-28-24-39(25-29-56)63-50(62)53-43-14-7-6-13-40(43)35-10-4-3-5-11-35/h3-22,31,33,39,45,52,57-58H,23-30,32H2,1-2H3,(H,51,61)(H,53,62)(H,54,59)/t33-,45+/m1/s1
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| InChIKey |
KOHQSQYVBTZTTO-PWOKGZDBSA-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