General Information of the Compound
| Compound ID |
CP0437734
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| Compound Name |
1-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-3-(2-nitrophenyl)urea
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| Structure |
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| Formula |
C24H24N4O3
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| Molecular Weight |
416.481
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| Canonical SMILES |
[O-][N+](=O)c1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
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| InChI |
InChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29)
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| InChIKey |
LYWURPUUGRPDKS-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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2