General Information of the Compound
| Compound ID |
CP0459202
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| Compound Name |
3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-o-tolyl-4H-1,2,4-triazole
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| Structure |
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| Formula |
C22H31N3O2S
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| Molecular Weight |
401.576
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| Canonical SMILES |
CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C)n1C
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| InChI |
InChI=1S/C22H31N3O2S/c1-4-28(26,27)16-15-21-9-12-22(13-10-21,14-11-21)20-24-23-19(25(20)3)18-8-6-5-7-17(18)2/h5-8H,4,9-16H2,1-3H3
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| InChIKey |
BRPRVVJRJMNSBE-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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Protein ID: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Protein ID: PT01108, 11-beta-hydroxysteroid dehydrogenase type 2
Protein ID: PT01111, 11-beta-hydroxysteroid dehydrogenase type 2