General Information of the Compound
| Compound ID |
CP0847468
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| Compound Name |
Trifluoro-acetate2-{2-[7-chloro-3-(3,5-dimethyl-phenyl)-2-oxo-6-(pyrimidin-4-ylcarbamoyl)-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidinium
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| Structure |
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| Formula |
C31H31ClF3N5O5
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| Molecular Weight |
646.066
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| Canonical SMILES |
Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C29H30ClN5O3.C2HF3O2/c1-17-11-18(2)13-19(12-17)26-27(38-10-7-20-5-3-4-8-32-20)22-14-21(23(30)15-24(22)34-29(26)37)28(36)35-25-6-9-31-16-33-25;3-2(4,5)1(6)7/h6,9,11-16,20,32H,3-5,7-8,10H2,1-2H3,(H,34,37)(H,31,33,35,36);(H,6,7)
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| InChIKey |
MFANLYVPLJWIPP-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