General Information of the Compound
| Compound ID |
CP0546099
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| Compound Name |
10-(2-ethylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
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| Formula |
C24H20F3N5O
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| Molecular Weight |
451.452
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| Canonical SMILES |
CCc1cc(ccn1)-c1ccc2OCCn3c(Nc4cccc(c4)C(F)(F)F)nnc3-c2c1
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| InChI |
InChI=1S/C24H20F3N5O/c1-2-18-12-16(8-9-28-18)15-6-7-21-20(13-15)22-30-31-23(32(22)10-11-33-21)29-19-5-3-4-17(14-19)24(25,26)27/h3-9,12-14H,2,10-11H2,1H3,(H,29,31)
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| InChIKey |
BKGOKPQNNKWLHW-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT06102, Probable G-protein coupled receptor 142