General Information of the Compound
| Compound ID |
CP0561331
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| Compound Name |
US9266877, 161
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| Structure |
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| Formula |
C37H38N6O3S
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| Molecular Weight |
646.817
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| Canonical SMILES |
CN(Cc1nccc(c1C)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1)C1CCCCC1
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| InChI |
InChI=1S/C37H38N6O3S/c1-23-26(17-19-38-31(23)22-42(2)25-10-4-3-5-11-25)27-15-16-33(40-34(27)36(45)46)43-20-18-24-9-8-12-28(29(24)21-43)35(44)41-37-39-30-13-6-7-14-32(30)47-37/h6-9,12-17,19,25H,3-5,10-11,18,20-22H2,1-2H3,(H,45,46)(H,39,41,44)
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| InChIKey |
QFIHSWGZWOSBMW-UHFFFAOYSA-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