General Information of the Compound
| Compound ID |
CP0570628
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| Compound Name |
US9266877, 158
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| Structure |
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| Formula |
C38H40N6O3S
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| Molecular Weight |
660.844
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| Canonical SMILES |
Cc1nn(C[C@@H]2CC[C@H]3C[C@@H](C2)C3(C)C)cc1-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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| InChI |
InChI=1S/C38H40N6O3S/c1-22-29(21-44(42-22)19-23-11-12-25-18-26(17-23)38(25,2)3)27-13-14-33(40-34(27)36(46)47)43-16-15-24-7-6-8-28(30(24)20-43)35(45)41-37-39-31-9-4-5-10-32(31)48-37/h4-10,13-14,21,23,25-26H,11-12,15-20H2,1-3H3,(H,46,47)(H,39,41,45)/t23-,25+,26-/m1/s1
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| InChIKey |
PRTUTHDGKGVFPB-DMTNHVFBSA-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