General Information of the Compound
| Compound ID |
CP0847053
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| Compound Name |
Trifluoro-acetate2-{2-[7-chloro-3-(3,5-dimethyl-phenyl)-2-oxo-6-(4H-[1,2,4]triazol-3-ylcarbamoyl)-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidinium
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| Structure |
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| Formula |
C29H30ClF3N6O5
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| Molecular Weight |
635.043
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| Canonical SMILES |
Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4nc[nH]n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H29ClN6O3.C2HF3O2/c1-15-9-16(2)11-17(10-15)23-24(37-8-6-18-5-3-4-7-29-18)20-12-19(21(28)13-22(20)32-26(23)36)25(35)33-27-30-14-31-34-27;3-2(4,5)1(6)7/h9-14,18,29H,3-8H2,1-2H3,(H,32,36)(H2,30,31,33,34,35);(H,6,7)
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| InChIKey |
DOLAQTUIMNHSMM-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