General Information of the Compound
| Compound ID |
CP0459498
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| Compound Name |
(1S,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
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| Structure |
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| Formula |
C21H28F3N3O3S
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| Molecular Weight |
459.534
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| Canonical SMILES |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)C2
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| InChI |
InChI=1S/C21H28F3N3O3S/c1-19(2)15-6-7-20(19,17(28)12-15)14-31(29,30)27-9-3-8-26(10-11-27)18-5-4-16(13-25-18)21(22,23)24/h4-5,13,15H,3,6-12,14H2,1-2H3/t15-,20-/m1/s1
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| InChIKey |
HUXYRPYXTZSLMW-FOIQADDNSA-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