General Information of the Compound
| Compound ID |
CP0043909
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| Compound Name |
1-((4-methyl-3-((2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yloxy)methyl)pyridin-2-yl)methyl)-3-(trifluoromethyl)pyridin-2(1H)-one
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| Synonyms |
Bradykinin B2 receptor antagonist (pain/inflammation), Jerini
JSM-10292
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| Structure |
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| Formula |
C28H24F3N5O2
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| Molecular Weight |
519.527
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| Canonical SMILES |
Cc1c[nH]nc1-c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)cccc12
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| InChI |
InChI=1S/C28H24F3N5O2/c1-16-9-10-32-23(14-36-11-5-7-22(27(36)37)28(29,30)31)21(16)15-38-24-8-4-6-19-20(12-18(3)34-26(19)24)25-17(2)13-33-35-25/h4-13H,14-15H2,1-3H3,(H,33,35)
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| InChIKey |
KFVOKCIYVVCZGF-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
Clinical Information about the Compound