General Information of the Compound
| Compound ID |
CP0459948
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| Compound Name |
3-[2-chloro-4-(3-ethylsulfonylpropyl)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
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| Structure |
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| Formula |
C21H21ClF3N3O2S
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| Molecular Weight |
471.932
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| Canonical SMILES |
CCS(=O)(=O)CCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(Cl)c1
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| InChI |
InChI=1S/C21H21ClF3N3O2S/c1-3-31(29,30)12-6-7-14-10-11-16(18(22)13-14)20-27-26-19(28(20)2)15-8-4-5-9-17(15)21(23,24)25/h4-5,8-11,13H,3,6-7,12H2,1-2H3
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| InChIKey |
UJJDGQZRBBVZRL-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