General Information of the Compound
| Compound ID |
CP0517841
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| Compound Name |
US9266877, 150
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| Structure |
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| Formula |
C39H42N6O4S
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| Molecular Weight |
690.87
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| Canonical SMILES |
COCC[C@@H]1[C@H]2C[C@@H](CC1Cn1cc(cn1)-c1ccc(nc1C(O)=O)N1CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C1)C2(C)C
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| InChI |
InChI=1S/C39H42N6O4S/c1-39(2)26-17-24(27(14-16-49-3)31(39)18-26)20-45-21-25(19-40-45)28-11-12-34(42-35(28)37(47)48)44-15-13-23-7-6-8-29(30(23)22-44)36(46)43-38-41-32-9-4-5-10-33(32)50-38/h4-12,19,21,24,26-27,31H,13-18,20,22H2,1-3H3,(H,47,48)(H,41,43,46)/t24?,26-,27+,31-/m1/s1
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| InChIKey |
IABVHNXMWGRGCY-NXCHCBTASA-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