General Information of the Compound
| Compound ID |
CP0399246
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| Compound Name |
2-nitro-4-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
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| Structure |
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| Formula |
C22H22N2O5
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| Molecular Weight |
394.427
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| Canonical SMILES |
COc1cc(CNc2ccc(cc2[N+]([O-])=O)-c2ccccc2)cc(OC)c1OC
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| InChI |
InChI=1S/C22H22N2O5/c1-27-20-11-15(12-21(28-2)22(20)29-3)14-23-18-10-9-17(13-19(18)24(25)26)16-7-5-4-6-8-16/h4-13,23H,14H2,1-3H3
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| InChIKey |
CMLXRWBZHMCTCE-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