General Information of the Compound
| Compound ID |
CP0544869
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| Compound Name |
5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine
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| Structure |
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| Formula |
C23H19F3N4O2S
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| Molecular Weight |
472.492
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| Canonical SMILES |
COc1ccc(Nc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
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| InChI |
InChI=1S/C23H19F3N4O2S/c1-31-20-11-8-15(12-21(20)32-2)27-22-28-29-23(30(22)16-9-6-14(24)7-10-16)33-13-17-18(25)4-3-5-19(17)26/h3-12H,13H2,1-2H3,(H,27,28)
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| InChIKey |
ABQUGNJECWNJQN-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1