General Information of the Compound
| Compound ID |
CP0857661
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| Compound Name |
1-Methyl-3-[3-nitro-4-(3,4,5-trimethoxybenzoylamino)-phenyl]-pyridinium iodide
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| Structure |
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| Formula |
C22H22IN3O6
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| Molecular Weight |
551.337
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| Canonical SMILES |
COc1cc(C(=O)Nc2ccc(-c3ccc[n+](C)c3)cc2[N+](=O)[O-])cc(OC)c1OC.[I-]
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| InChI |
InChI=1S/C22H21N3O6.HI/c1-24-9-5-6-15(13-24)14-7-8-17(18(10-14)25(27)28)23-22(26)16-11-19(29-2)21(31-4)20(12-16)30-3;/h5-13H,1-4H3;1H
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| InChIKey |
HEYXYZLLXPDBHY-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
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02516, Multidrug resistance-associated protein 1