General Information of the Compound
| Compound ID |
CP0459497
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| Compound Name |
(1S,4R)-7,7-dimethyl-1-[[4-[3-nitro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
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| Structure |
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| Formula |
C20H25F3N4O5S
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| Molecular Weight |
490.504
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| Canonical SMILES |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(CC1)c1ncc(cc1[N+]([O-])=O)C(F)(F)F)C(=O)C2
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| InChI |
InChI=1S/C20H25F3N4O5S/c1-18(2)13-3-4-19(18,16(28)10-13)12-33(31,32)26-7-5-25(6-8-26)17-15(27(29)30)9-14(11-24-17)20(21,22)23/h9,11,13H,3-8,10,12H2,1-2H3/t13-,19-/m1/s1
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| InChIKey |
GVEXYBNCWXCTLK-BFUOFWGJSA-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