General Information of the Compound
| Compound ID |
CP0469171
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| Compound Name |
ethyl (1R,5R)-3-[[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
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| Structure |
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| Formula |
C21H25FN6O6S
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| Molecular Weight |
508.532
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| Canonical SMILES |
CCOC(=O)N1[C@@H]2CC[C@@H]1CC(C2)Nc1ncnc(Nc2ccc(cc2F)S(C)(=O)=O)c1[N+]([O-])=O
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| InChI |
InChI=1S/C21H25FN6O6S/c1-3-34-21(29)27-13-4-5-14(27)9-12(8-13)25-19-18(28(30)31)20(24-11-23-19)26-17-7-6-15(10-16(17)22)35(2,32)33/h6-7,10-14H,3-5,8-9H2,1-2H3,(H2,23,24,25,26)/t13-,14-/m1/s1
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| InChIKey |
GVXCITAAWXEXBX-ZIAGYGMSSA-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