General Information of the Compound
| Compound ID |
CP0850053
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| Compound Name |
Trifluoro-acetate2-{2-[7-chloro-3-(3,5-dimethyl-phenyl)-2-oxo-6-(pyridin-4-ylcarbamoyl)-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidinium
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| Structure |
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| Formula |
C32H32ClF3N4O5
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| Molecular Weight |
645.078
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| Canonical SMILES |
Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C30H31ClN4O3.C2HF3O2/c1-18-13-19(2)15-20(14-18)27-28(38-12-8-21-5-3-4-9-33-21)24-16-23(25(31)17-26(24)35-30(27)37)29(36)34-22-6-10-32-11-7-22;3-2(4,5)1(6)7/h6-7,10-11,13-17,21,33H,3-5,8-9,12H2,1-2H3,(H,35,37)(H,32,34,36);(H,6,7)
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| InChIKey |
HPIPSSKTYOZUND-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