General Information of the Compound
| Compound ID |
CP0555452
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| Compound Name |
tert-butyl (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 |
C23H29FN6O6S
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| Molecular Weight |
536.586
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| Canonical SMILES |
CC(C)(C)OC(=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/C23H29FN6O6S/c1-23(2,3)36-22(31)29-14-5-6-15(29)10-13(9-14)27-20-19(30(32)33)21(26-12-25-20)28-18-8-7-16(11-17(18)24)37(4,34)35/h7-8,11-15H,5-6,9-10H2,1-4H3,(H2,25,26,27,28)/t14-,15-/m1/s1
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| InChIKey |
AJTCMLMKPYAVBB-HUUCEWRRSA-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