General Information of the Compound
| Compound ID |
CP0438227
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| Compound Name |
4-methyl-3-(4-(2-(methylsulfonyl)ethyl)bicyclo[2.2.2]octan-1-yl)-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
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| Structure |
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| Formula |
C21H26F3N3O2S
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| Molecular Weight |
441.519
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| Canonical SMILES |
Cn1c(nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2)-c1ccccc1C(F)(F)F
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| InChI |
InChI=1S/C21H26F3N3O2S/c1-27-17(15-5-3-4-6-16(15)21(22,23)24)25-26-18(27)20-10-7-19(8-11-20,9-12-20)13-14-30(2,28)29/h3-6H,7-14H2,1-2H3
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| InChIKey |
FZVYZFRWYBAMAX-UHFFFAOYSA-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
Protein ID: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Protein ID: PT01108, 11-beta-hydroxysteroid dehydrogenase type 2
Protein ID: PT01111, 11-beta-hydroxysteroid dehydrogenase type 2