General Information of the Compound
| Compound ID |
CP0845332
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| Compound Name |
Trifluoro-acetate2-{2-[7-chloro-3-(3,5-dimethyl-phenyl)-6-(2-methoxy-pyrimidin-4-ylcarbamoyl)-2-oxo-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidinium
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| Structure |
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| Formula |
C32H33ClF3N5O6
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| Molecular Weight |
676.092
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| Canonical SMILES |
COc1nccc(NC(=O)c2cc3c(OCCC4CCCCN4)c(-c4cc(C)cc(C)c4)c(O)nc3cc2Cl)n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C30H32ClN5O4.C2HF3O2/c1-17-12-18(2)14-19(13-17)26-27(40-11-8-20-6-4-5-9-32-20)22-15-21(23(31)16-24(22)34-29(26)38)28(37)35-25-7-10-33-30(36-25)39-3;3-2(4,5)1(6)7/h7,10,12-16,20,32H,4-6,8-9,11H2,1-3H3,(H,34,38)(H,33,35,36,37);(H,6,7)
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| InChIKey |
LBWJQRNUUJJYSJ-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