General Information of the Compound
| Compound ID |
CP0843165
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| Compound Name |
1-(4-(5-([2H]-3-nitrobenzylamino)-7-(trifluoromethyl)quinolin-3-yl)piperazin-1-yl)ethanone
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| Structure |
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| Formula |
C23H22F3N5O3
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| Molecular Weight |
474.4611018
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| Canonical SMILES |
[2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(C(C)=O)CC3)cc12)c1cccc([N+](=O)[O-])c1
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| InChI |
InChI=1S/C23H22F3N5O3/c1-15(32)29-5-7-30(8-6-29)19-12-20-21(10-17(23(24,25)26)11-22(20)28-14-19)27-13-16-3-2-4-18(9-16)31(33)34/h2-4,9-12,14,27H,5-8,13H2,1H3/i13D
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| InChIKey |
DORMVCLDXDMKMM-YSOHJTORSA-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