General Information of the Compound
| Compound ID |
CP0522802
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| Compound Name |
(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
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| Structure |
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| Formula |
C21H28F3N3O4S
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| Molecular Weight |
475.533
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| Canonical SMILES |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(C(CO)C1)c1ccc(cn1)C(F)(F)F)C(=O)C2
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| InChI |
InChI=1S/C21H28F3N3O4S/c1-19(2)14-5-6-20(19,17(29)9-14)13-32(30,31)26-7-8-27(16(11-26)12-28)18-4-3-15(10-25-18)21(22,23)24/h3-4,10,14,16,28H,5-9,11-13H2,1-2H3/t14-,16?,20-/m1/s1
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| InChIKey |
QUVULUYPTZVMEY-RBKVJPRLSA-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