General Information of the Compound
| Compound ID |
CP0436868
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| Compound Name |
4-bromo-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
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| Structure |
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| Formula |
C26H27BrN2O3
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| Molecular Weight |
495.417
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| Canonical SMILES |
COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(Br)cc4)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C26H27BrN2O3/c1-31-24-15-20-12-14-29(17-21(20)16-25(24)32-2)13-11-18-3-9-23(10-4-18)28-26(30)19-5-7-22(27)8-6-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,30)
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| InChIKey |
ITBQIBAPDGJXGN-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